Please use this identifier to cite or link to this item:
Title: Polypharmacology of some medicinal plant metabolites against SARS-CoV-2 and host targets: Molecular dynamics evaluation of NSP9 RNA binding protein
Authors: Bandyopadhyay, Suritra
Abiodun, Omobolanle Abimbola
Ogboo, Blessing Chinweotito
Kola-Mustapha, Adeola Tawakalitu
Attah, Emmanuel Ifeanyi
Edemhanria, Lawrence
Kumari, Ankita
Jaganathan, Ravindran
Adelakun, Niyi S.
Keywords: COVID-19
Molecular dynamics simulation
Virtual screenings phytochemicals
Issue Date: 2021
Publisher: Taylor and Francis Ltd.
Citation: Bandyopadhyay, S., Abiodun, O. A., Ogboo, B. C., Kola-Mustapha, A. T., Attah, E. I., Edemhanria, L., Kumari, A., Jaganathan, R., & Adelakun, N. S. (2021). Polypharmacology of some medicinal plant metabolites against SARS-CoV-2 and host targets: Molecular dynamics evaluation of NSP9 RNA binding protein. Journal of Biomolecular Structure & Dynamics, 1–17.
Abstract: Medicinal plants as rich sources of bioactive compounds are now being explored for drug development against COVID-19. 19 medicinal plants known to exhibit antiviral and anti-inflammatory effects were manually curated, procuring a library of 521 metabolites; this was virtually screened against NSP9, including some other viral and host targets and were evaluated for polypharmacological indications. Leads were identified via rigorous scoring thresholds and ADMET filtering. MM-GBSA calculation was deployed to select NSP9-Lead complexes and the complexes were evaluated for their stability and protein-ligand communication via MD simulation. We identified 5 phytochemical leads for NSP9, 23 for Furin, 18 for ORF3a, and 19 for IL-6. Ochnaflavone and Licoflavone B, obtained from Lonicera japonica (Japanese Honeysuckle) and Glycyrrhiza glabra (Licorice), respectively, were identified to have the highest potential polypharmacological properties for the aforementioned targets and may act on multiple pathways simultaneously to inhibit viral entry, replication, and disease progression. Additionally, MD simulation supports the robust stability of Ochnaflavone and Licoflavone B against NSP9 at the active sites via hydrophobic interactions, H-bonding, and H-bonding facilitated by water. This study promotes the initiation of further experimental analysis of natural product-based anti-COVID-19 therapeutics.
ISSN: 07391102
Appears in Collections:Journal Articles

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.