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.
