Vegetos
(An International Journal of Plant Research & Biotechnology)
Computational study of bioactive compounds from endophytic fungi against SARS-CoV-2
Research Articles | Published: 08 September, 2023
First Page: 2257
Last Page: 2268
Views: 1706
Keywords: COVID-19, Drug discovery, PLpro, Endophytic fungi, Bioactive compounds, Molecular coupling
Abstract
With ongoing research on endophytic fungi and their applications in the pharmaceutical industry due to the presence of various bioactive compounds, they can be used as a potential source against the papain-like protease enzyme (PLpro) of SARS-CoV-2. Compounds were selected based on previous in vitro studies on antiviral activity and thus repurposed for SARS-CoV-2. Ligands were evaluated for their adsorption, distribution, metabolism, and excretion (ADME) properties. Ligands that can meet the Lipinski rule of 5 were further selected for molecular docking studies using the AutoDock Vina molecular docking software AutoDock Vina. Of the 18 phytochemicals bound to PLpro, the top five compounds showed an excellent binding affinity with values between -7.5 kcal/mol and -8.5 kcal / mol, that is, Neosartoryadin A, Talaromyolide D, Acetylstachyflin, Chermisinone B, and Podophyllotoxin. Among them, Neosartoryadin A showed the least binding energy of -8.5 kcal/mol with the highest ability to bind tightly at the protein’s active site and making the target dysfunctional. Therefore, it should be considered for further in vitro analysis against the SARS-CoV-2 PLpro enzyme.
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Author Information
Department of Biotechnology, Sharda School of Engineering & Technology, Sharda University, Greater Noida, India