In Silico Analysis of the Apoptotic and HPV Inhibitory Roles of Some Selected Phytochemicals Detected from the Rhizomes of Greater Cardamom
- Title
- In Silico Analysis of the Apoptotic and HPV Inhibitory Roles of Some Selected Phytochemicals Detected from the Rhizomes of Greater Cardamom
- Creator
- Nag A.; Verma P.; Paul S.; Kundu R.
- Description
- 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.
- Source
- Applied Biochemistry and Biotechnology, Vol-194, No. 10, pp. 4867-4891.
- Date
- 2022-01-01
- Publisher
- Springer
- Subject
- Apoptosis; Docking; HPV; In silico analysis; Large cardamom; Phytochemicals
- Coverage
- 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
- Rights
- All Open Access; Bronze Open Access; Green Open Access
- Relation
- ISSN: 2732289; PubMed ID: 35670907
- Format
- Online
- Language
- English
- Type
- Article
Collection
Citation
Nag A.; Verma P.; Paul S.; Kundu R., “In Silico Analysis of the Apoptotic and HPV Inhibitory Roles of Some Selected Phytochemicals Detected from the Rhizomes of Greater Cardamom,” CHRIST (Deemed To Be University) Institutional Repository, accessed February 26, 2025, https://archives.christuniversity.in/items/show/14869.