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2--Intercalated NiCo-Layered Double Hydroxide Nanospikes: An Efficiently Synergized Material for Urine to Direct H2 Generation
Substituting the energy-uphill water oxidation half-cell with readily oxidizable urea-rich urine, a ground-breaking bridge is constructed, combining the energy-efficient hydrogen generation and environmental protection. Hence, designing a robust multifunctional electrocatalyst is desirable for widespread implementation of this waste to fuel technology. In this context, here, we report a simple tuning of the electrocatalytically favorable characteristics of NiCo-layered double hydroxide by introducing [MoS4]2- in its interlayer space. The [MoS4]2- insertion as well as its effect on the electronic structure tuning is thoroughly studied via X-ray photoelectron spectroscopy in combination with electrochemical analysis. This insertion induces overall electronic structure tuning of the hydroxide layer in such a way that the designed catalyst exhibited favorable kinetics toward all the required reactions of hydrogen generation. This is why our homemade catalyst, when utilized both as a cathode and anode to fabricate a urea electrolyzer, required a mere .37 V cell potential to generate sufficient H2 by reaching the benchmark 10 mA cm-2 in 1 M KOH/0.33 M urea along with long-lasting catalytic efficiency. Other indispensable reason of selecting [MoS4]2- is its high-valent nature making the catalyst highly selective and insensitive to common catalyst-poisoning toxins of urine. This is experimentally supported by performing the real urine electrolysis, where the nanospike-covered Ni foam-based catalyst showed a performance similar to that of synthetic urea, offering its industrial value. Other intuition of selecting [MoS4]2- was to provide a ligand-based mechanism for hydrogen evolution half-cell [hydrogen evolution reaction (HER)] to preclude the HER-competing oxygen reduction. Another crucial point of our work is its potential to avoid the mixing of two explosive product gases, that is, H2 and O2. 2019 American Chemical Society. -
On Certain J-Colouring Parameters of Graphs
In this paper, a new type of colouring called J-colouring is introduced. This colouring concept is motivated by the newly introduced invariant called the rainbow neighbourhood number of a graph. The study ponders on maximal colouring opposed to minimum colouring. An upper bound for a connected graph is presented, and a number of explicit results are presented for cycles, complete graphs, wheel graphs and for a complete l-partite graph. 2019, The National Academy of Sciences, India. -
Sumset valuations of graphs and their applications
Graph labelling is an assignment of labels to the vertices and/or edges of a graph with respect to certain restrictions and in accordance with certain predefined rules. The sumset of two non-empty sets A and B, denoted by A+B, is defined by A+B=\(a=b: a\inA, b\inB\). Let X be a non-empty subset of the set \Z and \sP(X) be its power set. An \textit of a given graph G is an injective set-valued function f: V(G)\to\sP_0(X), which induces a function f+: E(G)\to\sP_0(X) defined by f+(uv)=f(u)+f(v), where f(u)+f(v) is the sumset of the set-labels of the vertices u and v. This chapter discusses different types of sumset labeling of graphs and their structural characterizations. The properties and characterizations of certain hypergraphs and signed graphs, which are induced by the sumset-labeling of given graphs, are also done in this chapter. 2020, IGI Global. -
Some New Results on the Rainbow Neighbourhood Number of Graphs
A rainbow neighbourhood of a graph G is the closed neighbourhood N[v] of a vertex v? V(G) which contains at least one coloured vertex of each colour in the chromatic colouring C of G. Let G be a graph with a chromatic colouring C defined on it. The number of vertices in G yielding rainbow neighbourhoods is called the rainbow neighbourhood number of the graph G, denoted by r?(G). Rainbow neighbourhood number of the complements and products of certain fundamental graph classes are discussed in this paper. 2018, The National Academy of Sciences, India. -
A Note on the Rainbow Neighbourhood Number of Certain Graph Classes
A rainbow neighbourhood of a graph G is the closed neighbourhood N[v] of a vertex v? V(G) which contains at least one colored vertex of each color in the chromatic coloring C of G. Let G be a graph with a chromatic coloring C defined on it. The number of vertices in G yielding rainbow neighbourhoods is called the rainbow neighbourhood number of the graph G, denoted by r ? (G). In this paper, rainbow neighbourhood number of certain graph classes are discussed. 2018, The National Academy of Sciences, India. -
A Note on J-colouring of Jahangir Graphs
In this paper, we discuss J-colouring of the family of Jahangir graphs.Note that the family of Jahangir graphs is a wide ranging family of graphs which by a generalised definition includes wheel graphs. We characterise the subset of Jahangir graphs which admit a J-colouring. 2019, The National Academy of Sciences, India. -
On J-Colouring of Chithra Graphs
The family of Chithra graphs is a wide ranging family of graphs which includes any graph of size at least one. Chithra graphs serve as a graph theoretical model for genetic engineering techniques or for modelling natural mutation within various biological networks found in living systems. In this paper, we discuss recently introduced J-colouring of the family of Chithra graphs. 2020, The National Academy of Sciences, India. -
On certain topological indices of signed graphs
The first Zagreb index of a graph G is the sum of squares of the vertex degrees in a graph and the second Zagreb index of G is the sum of products of degrees of adjacent vertices in G. The imbalance of an edge in G is the numerical difference of degrees of its end vertices and the irregularity of G is the sum of imbalances of all its edges. In this paper, we extend the concepts of these topological indices for signed graphs and discuss the corresponding results on signed graphs. 2020 the author(s). -
Chromatic Harmonic Polynomials and Indices of Jump Graphs of Some Graphs
The jump graph J(G) of a graph G of order n ? 3 is the complement graph of the line graph L(G). The line graph L(G) of G is the graphical realisation of edge adjacency in G and the jump graph is the graphical realisation of edge independence in G. In this paper, coloring related harmonic polynomials and topological indices of jump graphs of paths and certain cycle related graphs are discussed. 2026 World Scientific Publishing Company. -
Phytochemistry and antigenotoxic properties of six ethnobotanically important members from the family Zingiberaceae
Genotoxicity is considered as a potential cause of various diseases including cancer. During the last decade, herbal extracts attained a great deal of attention due to its safe and effective applications against various DNA damaging agents. However, the mechanism of DNA strand breaks by various mutagens and genotoxins is often correlated with the generation of Reactive Oxygen Species (ROS). Herbal extracts constitute a number of phytochemicals and those are reported to have considerable antioxidant properties, which are in turn capable of neutralizing ROS mediated DNA damage. The botanical family Zingiberaceae is reported to have significant antioxidant and antigenotoxic potential by various researchers. Among a number of species belonging to this family, six species, namely Alpinia galanga, A. zerumbet, Curcuma amada, C. caesia, Zingiber officinale, and Z. zerumbet, attract notable attention due to their remarkable ethnobotanical and medicinal importance. This chapter deals with phytochemical composition, antioxidant, and antigenotoxic properties of these six Zingiberaceous plant extracts. 2020 by IGI Global. All rights reserved. -
Network pharmacological evaluation for identifying novel drug-like molecules from ginger (Zingiber officinale Rosc.) against multiple disease targets, a computational biotechnology approach
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. -
Phytochemicals as potential drug candidates for targeting SARS CoV 2 proteins, an in silico study
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. -
Antioxidant and antigenotoxic properties of Alpinia galanga, Curcuma amada, and Curcuma caesia
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. -
Curcumin inhibits spike protein of new SARS-CoV-2 variant of concern (VOC) Omicron, an in silico study
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 -
Evaluation of cytotoxicity and antioxidant properties of some Zingiberaceae plants
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. -
Piperine, an alkaloid of black pepper seeds can effectively inhibit the antiviral enzymes of Dengue and Ebola viruses, an in silico molecular docking study
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. -
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
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 -
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
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. -
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. -
In silico study of some selective phytochemicals against a hypothetical SARS-CoV-2 spike RBD using molecular docking tools
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