Computational insights into a protease inhibitor from Streptomyces globosus VITSMAB-2 molecular docking and dynamics simulations against SARS-CoV-2 main protease
Shatakshi Mishra, Stany Bala Kumar, Aparana Kumari, K. V. Bhaskara Rao
TL;DR
A compound from a soil bacterium shows strong potential as a SARS-CoV-2 protease inhibitor, based on computational and experimental studies.
Contribution
Identification of phenyl carbamate from Streptomyces globosus as a promising SARS-CoV-2 main protease inhibitor through molecular docking and dynamics simulations.
Findings
Phenyl carbamate from Streptomyces globosus shows strong protease inhibitory activity against cysteine and serine proteases.
Molecular docking and dynamics simulations confirm phenyl carbamate's stability and strong binding to SARS-CoV-2 main protease.
Phenyl carbamate exhibits favorable drug-likeness and ADME/T properties for therapeutic development.
Abstract
Viral proteases are critical components in the life cycles of many dangerous viruses, playing a direct role in facilitating viral replication. Targeting these enzymes through inhibition offers a promising strategy for advancing antiviral agents. This study explores the potential of pigmented actinomycetes from high-altitude terrestrial environments as sources of antiviral agents against SARS-CoV-2, with a particular focus on identifying protease inhibitors. From this unique ecological niche, Streptomyces globosus VITSMAB2 was isolated and identified as a promising candidate due to its significant protease-inhibiting capabilities. Both qualitative and quantitative assays confirmed its strong inhibitory activity against key proteases, especially cysteine and serine proteases such as papain and trypsin. Protease inhibitory compounds were partially purified using Ultra-Performance Liquid…
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Taxonomy
TopicsComputational Drug Discovery Methods · Microbial Natural Products and Biosynthesis · Malaria Research and Control