Investigating the Potential of Phytochemical Compounds Derived from Cissus quadrangularis as Inhibitors of the SARS-CoV-2 Main Protease: An In-Depth Molecular Docking and Computational Analysis


Authors : Farhana Rahman; Gulam Kibria; Mt. Miratun Montaha; Mirza Nipa Monalisa; Shamima Ahsan; Md. Sohel Rana; Md. Atiqur Rahman

Volume/Issue : Volume 8 - 2023, Issue 10 - October

Google Scholar : https://tinyurl.com/3c39fdpn

Scribd : https://tinyurl.com/bd9h5pwj

DOI : https://doi.org/10.5281/zenodo.10069135

Abstract : The global pandemic of COVID-19, caused by the novel coronavirus SARS-CoV-2, has prompted extensive research efforts to identify effective therapeutic strategies. This study delves into the exploration of natural compounds derived from Cissus quadrangularis as potential inhibitors of the SARS-CoV- 2 Main Protease (Mpro), a crucial enzyme in viral replication. Using a multi-modal approach that combines computational screening with rigorous experimental validation, we aimed to identify phytochemical compounds within Cissus quadrangularis that exhibit high binding affinities for the SARS-CoV-2 Mpro. Computational techniques were employed to screen and prioritize these compounds based on their structural characteristics and potential binding interactions. In sillico experiments were conducted to validate the inhibitory effects of selected phytochemicals against the SARS-CoV-2 Mpro, providing critical insights into their effectiveness as antiviral agents. Furthermore, pharmacokinetic assessments were carried out to evaluate their ADME properties and potential toxicity profiles, ensuring their suitability for therapeutic development. Molecular docking studies elucidated the binding modes and interactions between the identified phytochemical inhibitors and the SARS-CoV-2 Mpro, shedding light on the mechanisms underlying their inhibitory potential. Comparative analyses with known antiviral drugs, including the control drug remdesivir, provided valuable benchmarks for their effectiveness. Among the 9 compounds The results revealed that certain compounds, such as beta-Sitosterol, pallidol, and picroside 1, displayed favorable biological activities, including GPCR ligand activity, kinase inhibition, and protease inhibition, positioning them as promising candidates for further investigation as potential antiviral agents. These findings underscore the potential of natural compounds from Cissus quadrangularis in the fight against COVID-19, bridging the gap between computational predictions and experimental validations and offering novel avenues for antiviral drug discovery.

Keywords : Auto Dock Vina, Binding Affinity, Cissus quadrangularis, Grid Box, Lipinski’s Rule of 5, Main Protease (Mpro), pKCSM, PubChem, SARS-CoV-2, Swiss ADME Server.

The global pandemic of COVID-19, caused by the novel coronavirus SARS-CoV-2, has prompted extensive research efforts to identify effective therapeutic strategies. This study delves into the exploration of natural compounds derived from Cissus quadrangularis as potential inhibitors of the SARS-CoV- 2 Main Protease (Mpro), a crucial enzyme in viral replication. Using a multi-modal approach that combines computational screening with rigorous experimental validation, we aimed to identify phytochemical compounds within Cissus quadrangularis that exhibit high binding affinities for the SARS-CoV-2 Mpro. Computational techniques were employed to screen and prioritize these compounds based on their structural characteristics and potential binding interactions. In sillico experiments were conducted to validate the inhibitory effects of selected phytochemicals against the SARS-CoV-2 Mpro, providing critical insights into their effectiveness as antiviral agents. Furthermore, pharmacokinetic assessments were carried out to evaluate their ADME properties and potential toxicity profiles, ensuring their suitability for therapeutic development. Molecular docking studies elucidated the binding modes and interactions between the identified phytochemical inhibitors and the SARS-CoV-2 Mpro, shedding light on the mechanisms underlying their inhibitory potential. Comparative analyses with known antiviral drugs, including the control drug remdesivir, provided valuable benchmarks for their effectiveness. Among the 9 compounds The results revealed that certain compounds, such as beta-Sitosterol, pallidol, and picroside 1, displayed favorable biological activities, including GPCR ligand activity, kinase inhibition, and protease inhibition, positioning them as promising candidates for further investigation as potential antiviral agents. These findings underscore the potential of natural compounds from Cissus quadrangularis in the fight against COVID-19, bridging the gap between computational predictions and experimental validations and offering novel avenues for antiviral drug discovery.

Keywords : Auto Dock Vina, Binding Affinity, Cissus quadrangularis, Grid Box, Lipinski’s Rule of 5, Main Protease (Mpro), pKCSM, PubChem, SARS-CoV-2, Swiss ADME Server.

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