Network pharmacological evaluation for identifying novel drug-like molecules from ginger (Zingiber officinale Rosc.) against multiple disease targets, a computational biotechnology approach
GCMS; Ginger; Molecular docking; Pharmacophore; Phytomedicine; Tripartite network
Ginger (Zingiber officinale Rosc.) is a popular spice used globally in ethnic cuisines and witnessed its extensive use in traditional medicine. In this study, we identified 12 phytochemicals from the ginger rhizome extract (hexane) through GC/MS analysis. After evaluating drug-likeliness, these phytochemicals were docked with 16 target proteins in silico, and docking scores were compared with their respective control drugs. Furthermore, multivariate statistical analysis (principal component analysis-PCA) was performed, and three different chemical clusters were identified. Pharmacophore analysis further identified common functional descriptors in the compounds under study. Finally, we developed a unique three-level network taking phytochemicals, target proteins and associated diseases based on the optimum docking scores. Overall, Oleic acid, Palmitic acid and Shogaol showed the highest coverage to the target proteins (12, 10 and 9 targets, respectively) and Oleic Acid scored the highest (5956) in PatchDock when docked against Peroxisome proliferator-activated receptor gamma (PDB id 1KNU, UniProt id P37231). This work provided significant insight into developing the protocol for rapid identification of potential drug likeliness of the identified phytochemicals. Graphic abstract: [Figure not available: see fulltext.]. 2021, The Author(s), under exclusive licence to Springer-Verlag GmbH Austria, part of Springer Nature.
Network Modeling Analysis in Health Informatics and Bioinformatics, Vol-10, No. 1
Nag A., Department of Life Sciences, CHRIST (Deemed to be University), Bangalore Central Campus, Bangalore, India; Banerjee R., School of Biological and Environmental Sciences, Shoolini University, Solan, India
Phytochemicals as potential drug candidates for targeting SARS CoV 2 proteins, an in silico study
Docking; In silico; Phytochemicals; Remdesivir; SARS-CoV-2
Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) is a member of the family Coronaviridae, and the world is currently witnessing a global pandemic outbreak of this viral disease called COVID-19. With no specific treatment regime, this disease is now a serious threat to humanity and claiming several lives daily. In this work, we selected 24 phytochemicals for an in silico docking study as candidate drugs, targeting four essential proteins of SARS-CoV-2 namely Spike glycoprotein (PDB id 5WRG), Nsp9 RNA binding protein (PDB id 6W4B), Main Protease (PDB id 6Y84), and RNA dependent RNA Polymerase (PDB id 6M71). After statistical validation, the results indicated that a total of 11 phytochemicals divided into two clusters might be used as potential drug candidates against SARS-CoV-2. 2021, Indian Virological Society.
Nag A.; Banerjee R.; Chowdhury R.R.; Krishnapura Venkatesh C.
VirusDisease, Vol-32, No. 1, pp. 98-107.
All Open Access; Green Open Access; Hybrid Gold Open Access
https://doi.org/10.1007/s13337-021-00654-x https://www.scopus.com/inward/record.uri?eid=2-s2.0-85103645803&doi=10.1007%2fs13337-021-00654-x&partnerID=40&md5=d8bdfa81c5fe619a1ce90060d18ccd9a
Nag A., Department of Life Sciences, CHRIST (Deemed to be University), Central Campus, Bangalore, 560029, India; Banerjee R., Department of Botany, University of Calcutta, Kolkata, 700019, India; Chowdhury R.R., Department of Life Sciences, CHRIST (Deemed to be University), Central Campus, Bangalore, 560029, India; Krishnapura Venkatesh C., Department of Life Sciences, CHRIST (Deemed to be University), Central Campus, Bangalore, 560029, India
Antioxidant and antigenotoxic properties of Alpinia galanga, Curcuma amada, and Curcuma caesia
Alpinia galanga; Anti-genotoxic; Antioxidants; Curcuma amada; Curcuma caesia; Phytochemicals; Zingiberaceae
Objective: To compare the antioxidant and anti-genotoxic properties of Alpinia (A.) galanga, Curcuma (C.) amada, and C. caesia. Methods: Cytotoxicity of ethanolic extracts of A. galanga, C. amada, and C. caesia at selected doses was evaluated by trypan blue, MTT, and flow cytometry-based assays. Genotoxicity and anti-genotoxicity (against methyl methanesulfonate, 35 ?M and H2O2, 250 ?M) of these plants were studied by comet assay in human lymphocytes in vitro. Furthermore, DPPH, ABTS, FRAP, lipid peroxidation, and hydroxyl radical scavenging assays were performed to study the antioxidant potentials of the plants. Finally, anti-genotoxic potential of C. amada was validated in Swiss albino mice using comet assay. Phytochemical composition of C. amada was determined by GC/MS and HPLC. Results: The selected doses (2.5, 5, and 10 ?g/mL) of A. galanga, C. amada, and C. caesia were non-toxic by cytotoxicity tests. All three ethanolic extracts of plant rhizomes demonstrated antioxidant and anti-genotoxic properties against methyl methanesulfonate-and H2O2-induced oxidative stress in human peripheral blood lymphocytes in vitro. Multivariate analysis revealed that various antioxidant properties of these extracts in DPPH, ABTS, and FRAP assays were strongly correlated with their total phenolic constituents. C. amada extract conferred protection against cyclophosphamide-induced DNA damage in the bone marrow cells of mice and DNA damage was significantly inhibited by 2.5 mg/kg C. amada extract. Conclusions: C. amada is rich in potentially bioactive molecules and exhibits potent antioxidant activities. Its anti-genotoxicity against cyclophosphamide-induced oxidative stress is also confirmed in this study. 2021 Asian Pacific Journal of Tropical Biomedicine Produced by Wolters Kluwer-Medknow. All rights reserved.
Nag A.; Banerjee R.; Goswami P.; Bandyopadhyay M.; Mukherjee A.
Asian Pacific Journal of Tropical Biomedicine, Vol-11, No. 8, pp. 363-374.
Nag A., Department of Life Sciences, CHRIST (Deemed to Be University), Bangalore, India; Banerjee R., UGC-CAS, Department of Botany, University of Calcutta, Kolkata, India; Goswami P., UGC-CAS, Department of Botany, University of Calcutta, Kolkata, India; Bandyopadhyay M., UGC-CAS, Department of Botany, University of Calcutta, Kolkata, India; Mukherjee A., UGC-CAS, Department of Botany, University of Calcutta, Kolkata, India
Curcumin inhibits spike protein of new SARS-CoV-2 variant of concern (VOC) Omicron, an in silico study
Coronavirus; COVID-19; In silico study; Omicron; Spike-RBD
Background: Omicron (B.1.1.529), a variant of SARS-CoV-2 is currently spreading globally as a dominant strain. Due to multiple mutations at its Spike protein, including 15 amino acid substitutions at the receptor binding domain (RBD), Omicron is a variant of concern (VOC) and capable of escaping vaccine generated immunity. So far, no specific treatment regime is suggested for this VOC. Methods: The three-dimensional structure of the Spike RBD domain of Omicron variant was constructed by incorporating 15 amino acid substitutions to the Native Spike (S) structure and structural changes were compared that of the Native S. Seven phytochemicals namely Allicin, Capsaicin, Cinnamaldehyde, Curcumin, Gingerol, Piperine, and Zingeberene were docked with Omicron S protein and Omicron S-hACE2 complex. Further, molecular dynamic simulation was performed between Crcumin and Omicron S protein to evaluate the structural stability of the complex in the physiological environment and compared with that of the control drug Chloroquine. Results: Curcumin, among seven phytochemicals, was found to have the most substantial inhibitory potential with Omicron S protein. Further, it was found that curcumin could disrupt the Omicron S-hACE2 complex. The molecular dynamic simulation demonstrated that Curcumin could form a stable structure with Omicron S in the physiological environment. Conclusion: To conclude, Curcumin can be considered as a potential therapeutic agent against the highly infectious Omicron variant of SARS-CoV-2. 2022 Elsevier Ltd
Computers in Biology and Medicine, Vol-146
ISSN: 104825; PubMed ID: 35508082; CODEN: CBMDA
https://doi.org/10.1016/j.compbiomed.2022.105552 https://www.scopus.com/inward/record.uri?eid=2-s2.0-85129268184&doi=10.1016%2fj.compbiomed.2022.105552&partnerID=40&md5=1e18617704cc4ac5a219c350253f632b
Nag A., Department of Life Sciences, CHRIST (Deemed to be University), Karnataka, Bangalore, 560029, India; Banerjee R., School of Biological and Environmental Sciences, Shoolini University, Himachal Pradesh, Solan, 173229, India; Paul S., School of Biotechnology, Presidency University, Canal Bank Rd, DG Block, Action Area 1D, West Bengal, New Town, 700156, India; Kundu R., Department of Botany, University of Calcutta, West Bengal, Kolkata, 700019, India
Evaluation of cytotoxicity and antioxidant properties of some Zingiberaceae plants
2,3,5-triphenyltetrazolium chloride; Cytotoxicity; Reactive oxygen species; Zingiberaceae
Aim: Zingiberaceae family is widely distributed in the tropical realm of Asia. Considering its diverse applications as spices and therapeutics, the present study was undertaken to evaluate the cytotoxic and antioxidant effect of the ethanolic rhizome extracts of five plants, namely Alpinia galanga (L.) Willd., Alpinia zerumbet (Pers.) B.L. Burtt and R. M. Smith, Curcuma caesia Roxb., Zingiber officinale Rosc., and Zingiber zerumbet (L.) Smith on Allium cepa Linn. system. Materials and Methods: Cytotoxicity was evaluated by 2,3,5-triphenyltetrazolium chloride (TTC) and 2',7'-dichlorofluorescein diacetate (DCFDAH 2 ) assays. Further, in vitro DNA protection assay was performed to confirm the antioxidant potentials of the extracts. Characterization of phytochemicals was done by performing qualitative tests. Results and Discussion: TTC reduction assay revealed that the extracts (2.5, 5, and 10 g/ml) had no cytotoxic effect on A. cepa root cells. Roots treated with extracts (2.5 g/ml) were stained with reactive oxygen species-sensitive dye DCFDAH 2 and visualized under the fluorescence microscope. The result confirmed that the extracts did not exert any prooxidant effect. Further, the extracts established their substantial antioxidant potential by inhibiting oxidative DNA damage in an in vitro system. In addition, qualitative analysis showed that the rhizomes are rich in phytochemicals. Conclusion: From the current observations, it can be concluded that the selected herbs can be utilized safely for human consumption. 2019 BRNSS Publication Hub. All Rights Reserved.
Nag A.; Chakraborty M.; Banerjee R.; Mukherjee A.
International Journal of Green Pharmacy, Vol-12, No. 4, pp. S870-S875.
https://doi.org/10.22377/ijgp.v12i04.2268 https://www.scopus.com/inward/record.uri?eid=2-s2.0-85063179009&doi=10.22377%2fijgp.v12i04.2268&partnerID=40&md5=160786d16739dc3b072196eee7dde1d6
Nag A., Department of Life Sciences, CHRIST (Deemed to be University), Bengaluru, Karnataka, 560 029, India; Chakraborty M., Department of Botany, Cell Biology and Genetic Toxicology Laboratory, University of Calcutta, Kolkata, West Bengal, India; Banerjee R., Department of Botany, Cell Biology and Genetic Toxicology Laboratory, University of Calcutta, Kolkata, West Bengal, India; Mukherjee A., Department of Botany, Cell Biology and Genetic Toxicology Laboratory, University of Calcutta, Kolkata, West Bengal, India
Piperine, an alkaloid of black pepper seeds can effectively inhibit the antiviral enzymes of Dengue and Ebola viruses, an in silico molecular docking study
Black pepper; Dengue; Ebola; In silico docking; Piperine
Ebola and Dengue are the critical diseases caused by RNA viruses, especially in the tropical parts of the globe, including Asia and Africa, and no prominent therapeutic options are available so far. Here, an effort was made to evaluate the efficacy of black pepper (Piper nigrum L.) alkaloid Piperine as a potential drug through computational docking simulation. Eight structurally essential proteins of Dengue and Ebola virus were selected as in silico docking targets for Piperine. Absorption, Distribution, Metabolism, and Excretion profile showed that Piperine was safe and possessed significant drug-like properties. Molecular dynamic simulation and binding free energy calculation showed that Piperine could inhibit Methyltransferase (PDB id 1L9K) of Dengue and VP35 Interferon Inhibitory Domain (PDB id 3FKE) of Ebola virus in comparison with the commercial antiviral Ribavirin. Furthermore, statistical analysis based on multivariate and clustering approaches revealed that Piperine had more affinity towards viral proteins than that of Ribavirin. 2020, Indian Virological Society.
VirusDisease, Vol-31, No. 3, pp. 308-315.
https://doi.org/10.1007/s13337-020-00619-6 https://www.scopus.com/inward/record.uri?eid=2-s2.0-85089017098&doi=10.1007%2fs13337-020-00619-6&partnerID=40&md5=1df0320c55b92df3b86161aefbdcee0a
Nag A., Department of Life Sciences, CHRIST (Deemed to be University), Bangalore, India; Chowdhury R.R., Department of Life Sciences, CHRIST (Deemed to be University), Bangalore, India
An in-silico pharmacophore-based molecular docking study to evaluate the inhibitory potentials of novel fungal triterpenoid Astrakurkurone analogues against a hypothetical mutated main protease of SARS-CoV-2 virus
COVID 19; MD Simulation; Phytochemicals; Principal component analysis; ZINC compounds
Background: The main protease is an important structural protein of SARS-CoV-2, essential for its survivability inside a human host. Considering current vaccines' limitations and the absence of approved therapeutic targets, Mpro may be regarded as the potential candidate drug target. Novel fungal phytocompound Astrakurkurone may be studied as the potential Mpro inhibitor, considering its medicinal properties reported elsewhere. Methods: In silico molecular docking was performed with Astrakurkurone and its twenty pharmacophore-based analogues against the native Mpro protein. A hypothetical Mpro was also constructed with seven mutations and targeted by Astrakurkurone and its analogues. Furthermore, multiple parameters such as statistical analysis (Principal Component Analysis), pharmacophore alignment, and drug likeness evaluation were performed to understand the mechanism of protein-ligand molecular interaction. Finally, molecular dynamic simulation was done for the top-ranking ligands to validate the result. Result: We identified twenty Astrakurkurone analogues through pharmacophore screening methodology. Among these twenty compounds, two analogues namely, ZINC89341287 and ZINC12128321 showed the highest inhibitory potentials against native and our hypothetical mutant Mpro, respectively (?7.7 and ?7.3 kcal mol?1) when compared with the control drug Telaprevir (?5.9 and ?6.0 kcal mol?1). Finally, we observed that functional groups of ligands namely two aromatic and one acceptor groups were responsible for the residual interaction with the target proteins. The molecular dynamic simulation further revealed that these compounds could make a stable complex with their respective protein targets in the near-native physiological condition. Conclusion: To conclude, Astrakurkurone analogues ZINC89341287 and ZINC12128321 can be potential therapeutic agents against the highly infectious SARS-CoV-2 virus. 2022 Elsevier Ltd
Nag A.; Dasgupta A.; Sengupta S.; Lai T.K.; Acharya K.
Computers in Biology and Medicine, Vol-152
All Open Access; Bronze Open Access; Green Open Access
ISSN: 104825; PubMed ID: 36565483; CODEN: CBMDA
https://doi.org/10.1016/j.compbiomed.2022.106433 https://www.scopus.com/inward/record.uri?eid=2-s2.0-85144556537&doi=10.1016%2fj.compbiomed.2022.106433&partnerID=40&md5=f0cb22523215711163b43da252e6540c
Nag A., Department of Life Sciences, CHRIST (Deemed to be University), Karnataka, Bangalore, India; Dasgupta A., Department of Botany, University of Calcutta, West Bengal, Kolkata, India; Sengupta S., Department of Life Sciences, CHRIST (Deemed to be University), Karnataka, Bangalore, India; Lai T.K., Department of Chemistry, Vidyasagar Metropolitan College, West Bengal, Kolkata, India; Acharya K., Department of Botany, University of Calcutta, West Bengal, Kolkata, India
Evaluation of tea (Camellia sinensis L.) phytochemicals as multi-disease modulators, a multidimensional in silico strategy with the combinations of network pharmacology, pharmacophore analysis, statistics and molecular docking
Diseases; Molecular docking; Network pharmacology; Phytochemicals; Simulation; Statistics; Tea
Tea (Camellia sinensis L.) is considered as to be one of the most consumed beverages globally and a reservoir of phytochemicals with immense health benefits. Despite numerous advantages, tea compounds lack a robust multi-disease target study. In this work, we presented a unique in silico approach consisting of molecular docking, multivariate statistics, pharmacophore analysis, and network pharmacology approaches. Eight tea phytochemicals were identified through literature mining, namely gallic acid, catechin, epigallocatechin gallate, epicatechin, epicatechin gallate (ECG), quercetin, kaempferol, and ellagic acid, based on their richness in tea leaves. Further, exploration of databases revealed 30target proteins related to the pharmacological properties of tea compounds and multiple associated diseases. Molecular docking experiment with eight tea compounds and all 30proteins revealed that except gallic acid all other seven phytochemicals had potential inhibitory activities against these targets. The docking experiment was validated by comparing the binding affinities (Kcalmol?1) of the compounds with known drug molecules for the respective proteins. Further, with the aid of the application of statistical tools (principal component analysis and clustering), we identified two major clusters of phytochemicals based on their chemical properties and docking scores (Kcalmol?1). Pharmacophore analysis of these clusters revealed the functional descriptors of phytochemicals, related to the ligandprotein docking interactions. Tripartite network was constructed based on the docking scores, and it consisted of seven tea phytochemicals (gallic acid was excluded) targeting five proteins and ten associated diseases. Epicatechin gallate (ECG)-hepatocyte growth factor receptor (PDB id 1FYR) complex was found to be highest in docking performance (10kcalmol?1). Finally, molecular dynamic simulation showed that ECG-1FYR could make a stable complex in the near-native physiological condition. Graphical abstract: [Figure not available: see fulltext.]. 2022, The Author(s), under exclusive licence to Springer Nature Switzerland AG.
Molecular Diversity, Vol-27, No. 1, pp. 487-509.
ISSN: 13811991; PubMed ID: 35536529; CODEN: MODIF
Nag A., Department of Life Sciences, Christ (Deemed to be University), Bangalore, India; Dhull N., Department of Life Sciences, Christ (Deemed to be University), Bangalore, India; Gupta A., Department of Life Sciences, Christ (Deemed to be University), Bangalore, India
Exploring the applications and security threats of Internet of Thingin the cloud computing paradigm: A comprehensive study on the cloud of things
The term Internet of Things (IoT) represents a vast interconnected network comprising ordinary objects enhanced with electronics like sensors, actuators, and wireless connectivity. These augmentations enable seamless communication and data sharing among devices. IoT constitutes an ecosystem of programs, systems, and technologies that operate across diverse communication services. In our rapidly evolving world, cutting-edge technologies are swiftly gaining prominence. IoT, in particular, strives to proliferate innovative applications, programs, and communication amalgamating the virtual and physical realms. The bedrock of this communication is the machine-to-machine communication paradigm. IoT encompasses a spectrum of technologies encompassing smart vehicles, efficient vehicle parking management systems, and roadway-embedded sensors, culminating in the vision of a smart city. Such integration has the potential to alleviate traffic congestion and curb energy consumption. The impact of IoT extends to power generation and business operations, promising transformative outcomes. Furthermore, the synergy between IoT and cloud computing plays a pivotal role in the wireless communication domain. This paper offers a comprehensive insight into IoT's functionalities and underscores the associated security threats. The study aims to equip academia with an enhanced understanding of diverse IoT applications, particularly their integration with cloud computing, referred to as the Cloud of Things.. 2023 John Wiley & Sons, Ltd.
Nag A.; Hassan M.M.; Das A.; Sinha A.; Chand N.; Kar A.; Sharma V.; Alkhayyat A.
Transactions on Emerging Telecommunications Technologies, Vol-35, No. 4
https://doi.org/10.1002/ett.4897 https://www.scopus.com/inward/record.uri?eid=2-s2.0-85176387628&doi=10.1002%2fett.4897&partnerID=40&md5=10eb73edb2912935a4eed82a876821af
Nag A., Computer Science and Engineering Discipline, Khulna University, Khulna, Bangladesh; Hassan M.M., Computer Science and Engineering Discipline, Khulna University, Khulna, Bangladesh; Das A., Computer Science and Engineering, Adamas University, Kolkata, India; Sinha A., School of Computing and Information Science, IGNOU, New Delhi, India; Chand N., Electronics & Communication Engineering, Adamas University, Kolkata, India; Kar A., Computer Science and Engineering, Adamas University, Kolkata, India; Sharma V., Computer Science Department, CHRIST (Deemed to be University), Delhi NCR, Ghaziabad, India; Alkhayyat A., College of Technical Engineering, The Islamic University, Najaf, Iraq
In silico study of some selective phytochemicals against a hypothetical SARS-CoV-2 spike RBD using molecular docking tools
ACE2; Coronavirus; COVID-19; In silico study; Mutated spike; Spike-RBD
Background: This world is currently witnessing a pandemic outbreak of COVID-19? caused by a positive-strand RNA virus SARS-CoV-2. Millions have succumbed globally to the disease, and the numbers are increasing day by day. The viral genome enters into the human host through interaction between the spike protein (S) and host angiotensin-converting enzyme-2 (ACE2) proteins. S is the common target for most recently rolled-out vaccines across regions. A recent surge in single/multiple mutations in S region is of great concern as it may escape vaccine induced immunity. So far, the treatment regime with repurposed drugs has not been too successful. Hypothesis: Natural compounds are capable of targeting mutated spike protein by binding to its active site and destabilizing the spike-host ACE2 interaction. Materials and methods: A hypothetical mutated spike protein was constructed by incorporating twelve different mutations from twelve geographical locations simultaneously into the receptor-binding domain (RBD) and docked with ACE2 and seven phytochemicals namely allicin, capsaicin, cinnamaldehyde, curcumin, gingerol, piperine and zingeberene. Molecular Dynamic (MD) simulation and Principal Component Analysis (PCA) were finally used for validation of the docking results. Result: The docking results showed that curcumin and piperine were most potent to bind ACE2, mutated spike, and mutated spike-ACE2 complex, thereby restricting viral entry. ADME analysis also proved their drug candidature. The docking complexes were found to be stable by MD simulation. Conclusion: This result provides a significant insight about the phytochemicals' role, namely curcumin and piperine, as the potential therapeutic entities against mutated spike protein of SARS-CoV-2. 2021
Computers in Biology and Medicine, Vol-137
ISSN: 104825; PubMed ID: 34481181; CODEN: CBMDA
https://doi.org/10.1016/j.compbiomed.2021.104818 https://www.scopus.com/inward/record.uri?eid=2-s2.0-85113962801&doi=10.1016%2fj.compbiomed.2021.104818&partnerID=40&md5=213321e78f5719ca89485aa2495e68a5
Nag A., Department of Life Sciences, CHRIST (Deemed to Be University), Bangalore, 560029, India; Paul S., School of Biotechnology, Presidency University, Canal Bank Rd, DG Block, Action Area 1D, New Town, 700156, West Bengal, India; Banerjee R., School of Biological and Environmental Sciences, Shoolini University, Solan, 173229, Himachal Pradesh, India; Kundu R., Department of Botany, University of Calcutta, 35, Ballygunge Circular Road, Kolkata, 700019, India
Beta carotene inhibiting HIV-1 reverse transcriptase, an in silico approach
Beta-carotene; Docking; In silico; Phytochemicals; Reverse transcriptase
Due to the outspread of various emerging diseases, research on the discovery of new drugs is being carried out extensively. Several phytochemicals with medicinal importance are now being used for this purpose due to its effectiveness and safety in comparison to the conventional synthetic ones. Computational docking is further being used for the fast and cost-effective screening. Reverse transcriptase is a key enzyme involved in the conversion of viral RNA sequence into complementary DNA (cDNA) sequence leading to various retroviral diseases like HIV/AIDS. Patchdock docking server was used in this study to perform in silico enzyme-inhibitor binding experiment between twenty phytocompounds and HIV-1 reverse transcriptase enzyme. Beta-carotene was found to have strongest binding potential in comparison to other phytochemicals. The results suggested that this compound can be used as therapeutics in the future as naturally occurring HIV-1 reverse transcriptase inhibitor. 2020 World Research Association. All rights reserved.
Research Journal of Biotechnology, Vol-15, No. 1, pp. 69-73.
Nag A., CHRIST (Deemed to be University), Bangalore, 560029, India; Reema D., CHRIST (Deemed to be University), Bangalore, 560029, India
In Silico Analysis of the Apoptotic and HPV Inhibitory Roles of Some Selected Phytochemicals Detected from the Rhizomes of Greater Cardamom
Apoptosis; Docking; HPV; In silico analysis; Large cardamom; Phytochemicals
Occurrence of cervical cancer, caused due to persistent human papilloma virus (HPV) infection, is common in women of developing countries. As the conventional treatments are expensive and associated with severe side effects, there is a need to find safer alternatives, which is affordable and less toxic to the healthy human cells. Present study aimed to evaluate the anti-HPV and apoptotic potential of four compounds from the greater cardamom (Amomum subulatum Roxb. var. Golsey), namely rhein, phytosphingosine, n-hexadecenoic acid and coronarin E. Their anti-HPV and apoptotic potential were studied against viral E6, E7 and few anti-apoptotic proteins of host cell (BCL2, XIAP, LIVIN) by in silico docking technique. Phytochemicals from the plant extract were analysed and identified by LC/MS and GC/MS. Involvement of the target proteins in various biological pathways was determined through KEGG. Structural optimization of the three-dimensional structures of the ligands (four phytochemicals and control drug) was done by Avogadro1.1. Receptor protein models were built using ProMod3 and other advanced tools. Pharmacophore modelling of the selected phytochemicals was performed in ZINCPharmer. Swiss ADME studies were undertaken to determine drug likeness. The ligands and proteins were digitally docked in DockThor docking program. Protein flexibility-molecular dynamic simulation helped to study proteinligand stability in real time. Finally, the correlation of evaluated molecules was studied by the use of principal component analysis (PCA) based on the docking scores. All the ligands were found to possess apoptotic and anti-cancer activities and did not violate Lipinsky criteria. n-Hexadecanoic acid and its analogues showed maximum efficacy against the target proteins. All the proteinligand interactions were found to be stable. The uncommon phytochemicals identified from rhizomes of greater cardamom have anti-cancer, apoptotic and HPV inhibitory potentials as analysed by docking and other in silico studies, which can be utilized in drug development after proper experimental validation. 2022, The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature.
Applied Biochemistry and Biotechnology, Vol-194, No. 10, pp. 4867-4891.
Nag A., Department of Life Sciences, CHRIST (Deemed to Be University), Bangalore, India; Verma P., Laboratory of Advanced Cell Biology, Department of Botany, University of Calcutta, 35 Ballygunge Circular Road, West Bengal, Kolkata, 700019, India; Paul S., Institute of Health Sciences, Presidency University, 2Nd Campus, Kolkata, Newtown, India; Kundu R., Laboratory of Advanced Cell Biology, Department of Botany, University of Calcutta, 35 Ballygunge Circular Road, West Bengal, Kolkata, 700019, India
An Integrated and Optimized Fog Computing enabled Framework to minimize Time Complexity in Smart Grids
Cloud Computing; Edge Computing; Fog Computing; Smart Grid
A distributed computing paradigm known as 'cloud computing'works as a connection between IoT devices and cloud data centres. The environment system model in this work is on basis of clouds and fog and includes smart grids, which we explore. Prior to understanding the use of fog computing in smart grids we discuss about various features of cloud computing and talk about how to manage the connection between fog and cloud computing. Along with the usual performance of low latency, low cost, and high intelligence, the distinctive characteristics and service scenarios are also explored. Based on the outcome of the simulation, it appears that our suggested PSO-SA algorithm outperforms other optimization algorithms. It recorded a least mean response time of 3.86 seconds only. While the model build up delay was 4.6 seconds, the model execution delay was also found to be only 4.9 seconds with PSO-SA method. The improved efficiency of the technique can be credited to the best aspects of particle swarm optimisation (PSO) and a modified inertia weight obtained by simulated annealing. 2023 IEEE.
Nag R.; Samantraj A.S.; Mishra S.; Sharma V.
Proceedings of International Conference on Contemporary Computing and Informatics, IC3I 2023, pp. 455-459.
Institute of Electrical and Electronics Engineers Inc.
Nag R., School of Computer Engineering, Kalinga Institute of Industrial Technology, Bhubaneswar, India; Samantraj A.S., School of Computer Engineering, Kalinga Institute of Industrial Technology, Bhubaneswar, India; Mishra S., School of Computer Engineering, Kalinga Institute of Industrial Technology, Bhubaneswar, India; Sharma V., CHRIST (Deemed to Be University), Computer Science Department, Delhi NCR, India
Prediction of Material Removal Rate and Surface Roughness in Hot Air Assisted Hybrid Machining on Soda-Lime-Silica Glass using Regression Analysis and Artificial Neural Network
Artificial neural network (ANN); Hot air assisted hybrid machining (HAAHM); Material removal rate; Regression analysis (RA); Surface roughness
Hybrid machining is a combination of conventional with the non-conventional process or two non-conventional processes. In the present work, an attempt has been made to combine hot air with a conventional cutting tool to form a novel Hot Air Assisted Hybrid Machining (HAAHM) for the machining of soda-lime-silica glass. The mathematical model for the Material Removal Rate (MRR) and Surface Roughness (Ra) using Regression Analysis (RA) and the Artificial Neural Network (ANN) models has been developed for the grooving process. The deviation of 8.24% and 7.70% were found in the prediction of MRR and Ra by regression analysis and the deviation of 1.89% and 1.70% for MRR and Ra using an artificial neural network model. The deviation between the predicted and the experimental results of both the models are found to be within the permissible limit. Higher predictive capabilities were observed in ANN model than the regression model. However, both models demonstrated good agreement with the MRR of soda-lime-silica glass by this hybrid machining process. 2020, Springer Nature B.V.
Nagaraj Y.; Jagannatha N.; Sathisha N.; Niranjana S.J.
Springer Science and Business Media B.V.
Nagaraj Y., Department of Mechanical Engineering, SJM Institute of Technology, Chitradurga, Karnataka, India; Jagannatha N., Department of Mechanical Engineering, SJM Institute of Technology, Chitradurga, Karnataka, India; Sathisha N., Department of Mechanical Engineering, Yenepoya Institute of Technology, Moodabidri, Mangaluru, Karnataka, India; Niranjana S.J., Department of Mechanical Engineering, Christ (Deemed to be University), Bangalore, Karnataka, India
Parametric optimization on hot air assisted hybrid machining of soda-lime glass using Taguchi based grey relational analysis
Depth of cut; Hot air assisted hybrid machining; Material removal rate; SEM micrographs; Surface roughness
The present research underlines the development of a hybrid method for the machining of soda-lime glass known as the hot air assisted hybrid machining. It is a combination of conventional machining assisted with the jet of hot air. The influence of process variables such as feed of the cutting tool, flow of hot air, depth of cut, and the air temperature on the material removal rate (MRR) and surface roughness (Ra) applied to the grooving operation have been investigated. The Taguchi orthogonal array L27 was considered to reduce the number of experiments. The ANOVA was used to recognize the major influencing process parameters for the MRR and Ra. The results of ANOVA indicate that the air temperature is the most significant parameter for the objective of maximum MRR and minimum Ra with contributions ratios of 56.91% and 52.68% respectively for the grooving operation on soda-lime glass. The optimal machining parameters for the maximum MRR and minimum Ra were found to be A1B1C3D3 and A1B1C1D3 respectively. The multi-objective optimization was performed using the Taguchi based grey relational analysis (GRA). The optimal level of parameters based on GRA for maximum MRR and minimum Ra was found to be A1B1C3D3. In addition, the material removal process was explained with the help of SEM micrographs. 2021, Springer Nature Switzerland AG.
Multiscale and Multidisciplinary Modeling, Experiments and Design, Vol-4, No. 3, pp. 169-185.
https://doi.org/10.1007/s41939-020-00085-z https://www.scopus.com/inward/record.uri?eid=2-s2.0-85098540423&doi=10.1007%2fs41939-020-00085-z&partnerID=40&md5=93d27fd0c6cea48f089b5a44c93f97ff
Nagaraj Y., Department of Mechanical Engineering, SJM Institute of Technology, Chitradurga, Karnataka, India; Jagannatha N., Department of Mechanical Engineering, SJM Institute of Technology, Chitradurga, Karnataka, India; Sathisha N., Department of Mechanical Engineering, Yenepoya Institute of Technology, Moodabidri, Mangalore, Karnataka, India; Niranjana S.J., Department of Mechanical Engineering, Christ (Deemed to be University), Bangalore, Karnataka, India
Influence of heat treatment and reinforcements on tensile characteristics of aluminium aa 5083/silicon carbide/fly ash composites
AA 5083 alloy; Characteristics; Composite; Composites; Denture base; Fly ash; Heat treatment; Sandblasting; Silicon carbide; Tensile
The effect of reinforcements and thermal exposure on the tensile properties of aluminium AA 5083silicon carbide (SiC)fly ash composites were studied in the present work. The specimens were fabricated with varying wt.% of fly ash and silicon carbide and subjected to T6 thermal cycle conditions to enhance the properties through precipitation hardening. The analyses of the microstructure and the elemental distribution were carried out using scanning electron microscopic (SEM) images and energy dispersive spectroscopy (EDS). The composite specimens thus subjected to thermal treatment exhibit uniform distribution of the reinforcements, and the energy dispersive spectrum exhibit the presence of Al, Si, Mg, O elements, along with the traces of few other elements. The effects of reinforcements and heat treatment on the tensile properties were investigated through a set of scientifically designed experimental trials. From the investigations, it is observed that the tensile and yield strength increases up to 160?C, beyond which there is a slight reduction in the tensile and yield strength with an increase in temperature (i.e., 200?C). Additionally, the % elongation of the composites decreases substantially with the inclusion of the reinforcements and thermal exposure, leading to an increase in stiffness and elastic modulus of the specimens. The improvement in the strength and elastic modulus of the composites is attributed to a number of factors, i.e., the diffusion mechanism, composition of the reinforcements, heat treatment temperatures, and grain refinement. Further, the optimisation studies and ANN modelling validated the experimental outcomes and provided the training models for the test data with the correlation coefficients for interpolating the results for different sets of parameters, thereby facilitating the fabrication of hybrid composite components for various automotive and aerospace applications. 2021 by the authors.
Nagaraja S.; Kodanda R.; Ansari K.; Kuruniyan M.S.; Afzal A.; Kaladgi A.R.; Aslfattahi N.; Saleel C.A.; Gowda A.C.; Bindiganavile Anand P.
All Open Access; Gold Open Access; Green Open Access
https://doi.org/10.3390/ma14185261 https://www.scopus.com/inward/record.uri?eid=2-s2.0-85114942397&doi=10.3390%2fma14185261&partnerID=40&md5=876043e7f4ae8ed59efed69026c71691
Nagaraja S., Department of Mechanical Engineering, MVJ College of Engineering, Near ITPB, Whitefield, Bangalore, 560067, India; Kodanda R., Department of Mechanical Engineering, School of Engineering and Technology, CHRIST (Deemed to be University), Bangalore, 560074, India; Ansari K., Department of Civil Engineering, Yeshwantrao Chavan College of Engineering, Nagpur, 441110, India; Kuruniyan M.S., Department of Dental Technology, College of Applied Medical Science, King Khalid University, P.O. Box 394, Abha, 61421, Saudi Arabia; Afzal A., Department of Mechanical Engineering, P. A. College of Engineering (Affiliated to Visvesvaraya Technological University, Belagavi), Mangaluru, 574153, India, Department of Mechanical Engineering, School of Technology, Glocal University, Delhi-Yamunotri Marg, SH-57, Saharanpur, Mirzapur Pole, 247121, India; Kaladgi A.R., Department of Mechanical Engineering, P. A. College of Engineering (Affiliated to Visvesvaraya Technological University, Belagavi), Mangaluru, 574153, India; Aslfattahi N., Department of Mechanical Engineering, Faculty of Engineering, University of Malaya, Kuala Lumpur, 50603, Malaysia; Saleel C.A., Department of Mechanical Engineering, College of Engineering, King Khalid University, P.O. Box 394, Abha, 61421, Saudi Arabia; Gowda A.C., Department Studies of Mechanical Engineering, Visvesvaraya Technological University, Chikkaballapura, Muddenahalli, 562103, India; Bindiganavile Anand P., Department of Mechanical Engineering, Nitte Meenakshi Institute of Technology, Bangalore, 560064, India
Wear and Friction Behaviour of Aluminium Metal Matrix Composite Reinforced with Graphite Nano Particles for Vehicle Structures
Friction; Optimization; PROMETHEE; Surface morphology
In the current research work, AA7050 a marine aluminium alloy was reinforced with the nano graphite particles processed through stir casting technique. The scanning electron microstructure reveals that the nano particles were uniformly distributed over the matrix material and the hardness of the composites increase with raise in weight percentage of Gr particles owing to the Hall-Petch effect. The wear experiments were conducted by varying reinforcement, load, velocity, distance and temperature. The experimental runs were designed using the L25 orthogonal array in which wear, coefficient of friction and worn surface hardness were recorded as response. The wear resistance of the composites increases with raise in the graphite content attributed to the formation of mechanical mixed layer, the wear rate transfer from mild to severe when there swift in temperature from 100C to 150C. The worn surface hardness of the composites was higher than the as cast composites owing to the presence of Fe on the surface confirmed through the EDAX mapping. The composites were optimized using the modified PROMETHEE optimization technique and results revealed that AA7050 reinforced with 8% Gr particles showed best result and recommended for the marine sector. 2024. Carbon Magics Ltd.
International Journal of Vehicle Structures and Systems, Vol-16, No. 2, pp. 262-270.
MechAero Found. for Techn. Res. and Educ. Excellence
https://doi.org/10.4273/ijvss.16.2.21 https://www.scopus.com/inward/record.uri?eid=2-s2.0-85198128829&doi=10.4273%2fijvss.16.2.21&partnerID=40&md5=6f711acabc48175ef688e1a5eb12d871
Nagaraja T.K., Dept. of Mech. & Automobile Engg, School of Engg. and Tech, CHRIST (Deemed to be University), Karnataka, Bengaluru, India; Jangam S., Dept. of Mech. & Automobile Engg, School of Engg. and Tech, CHRIST (Deemed to be University), Karnataka, Bengaluru, India
WEAR AND FRICTION BEHAVIOUR OF ALUMINIUM METAL MATRIX COMPOSITE REINFORCED WITH GRAPHITE NANOPARTICLES
friction; nano; optimization; PROMETHEE; surface morphology; wear
In the current research work, AA7050 a marine aluminium alloy was reinforced with the nano-graphite particles, processed through the stir casting technique. The scanning electron microstructure reveals, that the nanoparticles were uniformly distributed over the matrix material and the hardness of the composites increased with a rise in the weight percentage of Gr particles owing to the Hall patch effect. The wear experiments were conducted by varying reinforcement, load, velocity, distance, and temperature, and the experimental runs were designed using the L25 orthogonal array, in which wear, coefficient of friction and worn surface hardness were recorded as a response. The wear resistance of the composites increases with a rise in the graphite content attributed to the formation of a mechanically mixed layer, the wear rate transfers from mild to severe, when there is shift in temperature from 100C to 150C. The worn surface hardness of the composites was higher than those of as-cast composites owing to the presence of Fe on the surface confirmed through the EDAX mapping. The composites were optimized using the modified PROMETHEE optimization technique and the results revealed that AA7050 reinforced with 8% Gr particles showed the best result and was recommended for the marine sector. 2024, Scibulcom Ltd.. All rights reserved.
Journal of the Balkan Tribological Association, Vol-30, No. 3, pp. 345-362.
Nagaraja T.K., Department of Mechanical and Automobile Engineering, School of Engineering and Technology, CHRIST (Deemed to be University), Karnataka, Bangalore, India; Jangam S., Department of Mechanical and Automobile Engineering, School of Engineering and Technology, CHRIST (Deemed to be University), Karnataka, Bangalore, India
Fabrication and Characterization of AA7050 Nano Composites by Enhancing Directional Properties for High Impact Load Applications
AA7050; Characterization; Directional properties; Fabrication; High impact load; Nanocomposites
The demand for materials with superior strength and impact resistance has driven the exploration of innovative composite materials. In this research, Al 7050 is chosen as the matrix material due to its excellent mechanical properties, whereas SiC and graphene nanoparticles are incorporated to tailor its directional strength characteristics. The fabrication process involves the synthesis of Al7050 nanocomposites through a meticulous blending of nanoparticles with the matrix material. The characterization phase encompasses a comprehensive analysis of various techniques, including scanning electron microscopy, X-ray diffraction, and mechanical testing. The results shows that the directional strength improvements achieved through SiC and graphene nanoparticle reinforcement with Al7050. The tensile strength of the aluminum in the AA7050-7.5g composite rose from 185.3 to 256.1MPa upon the addition of SiC and graphene. The findings of this study contribute to the evolving field of nanocomposite materials, offering insights into the design and development of advanced materials tailored for specific directional strength requirements. The Institution of Engineers (India) 2024.
Journal of The Institution of Engineers (India): Series D
Nagaraja T.K., Department of Mechanical and Automobile Engineering, School of Engineering and Technology, CHRIST (Deemed to be University), Bangalore, India; Jangam S., Department of Mechanical and Automobile Engineering, School of Engineering and Technology, CHRIST (Deemed to be University), Bangalore, India
A Novel Edge-Based Trust Management System for the Smart City Environment Using Eigenvector Analysis
The proposed Edge-based Trust Management System (E-TMS) uses an Eigenvector-based approach for eliminating the security threats present in the Internet of Things (IoT) enabled smart city environment. In most existing trust management systems, the trust aggregation process completely depends on the direct trust ratings obtained from both legitimate and malicious neighboring IoT devices. E-TMS possesses an edge-assisted two-level trust computation approach for ensuring the malicious free trust evaluation of IoT devices. The E-TMS aims at removing the false contribution on aggregated trust data. It utilizes the properties of the Eigenvector for identifying compromised IoT devices. The Eigenvector Analysis also helps to avoid false detection. The analysis involves a comparison of all the contributed trust data about every single connected device. A spectral matrix will be generated corresponding to the contributions and the received trust will be scaled based on the obtained spectral values. The absolute sum of obtained values will contain only true contributions. The accurate identification of false data will remove the effect of malicious contributions from the final trust value of a connected IoT device. Since the final trust value calculated by the edge node contains only the trustworthy data, the prediction about the malicious nodes will be accurate. Eventually, the performance of E-TMS has been validated. Throughput and network resilience are higher than the existing system. 2022 G. Nagarajan et al.
Nagarajan G.; Simpson S.V.; Venkatachalam K.; Alrasheedi A.F.; Askar S.S.; Abouhawwash M.; Parthasarathi P.
Journal of Healthcare Engineering, Vol-2022
https://doi.org/10.1155/2022/5625897 https://www.scopus.com/inward/record.uri?eid=2-s2.0-85131455042&doi=10.1155%2f2022%2f5625897&partnerID=40&md5=ea30f1395b138a7e4c82ffab0098865b
Nagarajan G., Department of Computer Science and Engineering, Sathyabama Institute of Science and Technology, Chennai, India; Simpson S.V., Department of Computer Science and Engineering, SCMS School of Engineering and Technology, Kerala, India; Venkatachalam K., Department of Computer Science and Engineering, CHRIST (Deemed to Be University), Bangalore, 560074, India; Alrasheedi A.F., Department of Statistics and Operations Research, College of Science, King Saud University, Riyadh, 11451, Saudi Arabia; Askar S.S., Department of Statistics and Operations Research, College of Science, King Saud University, Riyadh, 11451, Saudi Arabia; Abouhawwash M., Department of Mathematics, Faculty of Science, Mansoura University, Mansoura, 35516, Egypt, Department of Computational Mathematics Science and Engineering (CMSE), Michigan State University, East Lansing, 48824, MI, United States; Parthasarathi P., Department of Computer Science and Engineering, Bannari Amman Institute of Technology, Erode, India