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Journal of Medicinal Plants Studies
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ISSN Print: 2394-0530, ISSN Online: 2320-3862, NAAS Rating: 3.53

NAAS Rating: 3.53 NEW

Journal of Medicinal Plants Studies

2020, Vol. 8, Issue 5, Part B
in silico binding studies with b-sitosterol and some of its fatty acid esters to 3C-like protease of SARS-CoV-2

Tohmina Afroze Bondhon, Rahat Al Mahamud, Khoshnur Jannat, Anamul Hasan, Rownak Jahan and Mohammed Rahmatullah

COVID-19, a coronavirus (SARS-CoV-2) caused disease has turned into a pandemic with no therapeutics in the form of drugs or vaccines yet in sight. The objective of this study was to evaluate in molecular docking studies the binding energies of b-sitosterol (a phytosterol) and some of its fatty acid esters to the main protease of COVID-19, otherwise known as the 3C-like protease or 3CLpro, (PDB ID: 6LU7) in an attempt to discover possible lead compounds or drugs against the virus as a means to contain the pandemic. Molecular docking (blind) was done with the help of Autodock Vina. Seven fatty acid esters of b-sitosterol (a major phytosterol) were evaluated. While b-sitosterol gave a binding energy of -7.0 kcal/mol, b-sitosterol-acetate and b-sitosteryl-ferulate gave binding energies of -6.9 and -7.8 kcal/mol, respectively. The other esters gave lower binding energies. As a result, the ferulic acid ester of b-sitosterol has a greater probability of being a COVID-19 therapeutic.
Pages : 86-90 | 18 Views | 2 Downloads
How to cite this article:
Tohmina Afroze Bondhon, Rahat Al Mahamud, Khoshnur Jannat, Anamul Hasan, Rownak Jahan, Mohammed Rahmatullah. in silico binding studies with b-sitosterol and some of its fatty acid esters to 3C-like protease of SARS-CoV-2. J Med Plants Stud 2020;8(5):86-90. DOI: 10.22271/plants.2020.v8.i5b.1198
Journal of Medicinal Plants Studies
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