Molecular Insights of Marine Algal Polycyclic Aromatic Compounds as Promising Anti-Viral Agents for Targeting SARS-CoV-2 Proteins – an in Silico Validation
- 17 May 2023
- journal article
- research article
- Published by Taylor & Francis Ltd in Polycyclic Aromatic Compounds
- Vol. 44 (3), 2008-2031
- https://doi.org/10.1080/10406638.2023.2210728
Abstract
In this study, in silico SARS-CoV-2 inhibitory potential of 19 marine algal polycyclic aromatic compounds plus three commercial anti-viral drug were validated comparatively against three target proteins. Among 19 marine algal compounds apigenin-7-O-neohesperidoside,dieckol, luteolin-7-rutinoside, oxoglyantrypine, hydroxypentafuhalol A, and pseudopentafuhalol B exhibited good binding affinity of toward all three screened targets (Mpro, RdRp, and spike protein) of SARS-CoV-2 shortlisted for further In silico virtual screening analysis. Complete docking interaction analysis indicates that apigenin-7-O-neohesperidoside, dieckol, luteolin-7-rutinoside compounds display very excellent binding and inhibitory potential against the all three screened targets of SAR-CoV-2 among 19 screened marine algal compounds than standard anti-viral drugs. DFT analysis affirms the essential Homo-Lumo orbital energies of apigenin-7-O-neohesperidoside to inhibit targets of SARS-CoV-2. Further in silico analysis confirmed three chosen marine algal compounds are showing their excellent pharmacokinetic and molecular electrostatic potentials (MEPs) toward targets of SARS-CoV-2. MD simulation analysis of three chosen marine algal compounds possesses best simulation trajectories toward the binding pocket of target proteins essential to inhibit SARS-CoV-2 multiplication comparatively standard anti-viral drugs possess lesser binding affinity. However, further human clinical trials are necessary to justify their clinical pertinence.This publication has 52 references indexed in Scilit:
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