Virtual screening of natural meroterpenoids towards SARS-CoV-2 main protease


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Authors

  • Idris Arslan Zonguldak Bülent Ecevit University

DOI:

https://doi.org/10.59287/icaens.1008

Keywords:

Meroterpenoids, Main Protease, Molecular Docking, Virtual Screening, Stachybotrylactone(S)

Abstract

The term meroterpenoid states hybrid secondary metabolites which are partially derived from terpenoids and synthesized in terrestrial plants, marine animals, and fungi. So far, myriads of meroterpenoids with unique chemical structures and promising bioactivities were documented. Virtual screening is a widely used, relatively fast, and economical simulation tool for predicting in silico the binding modes and affinities of molecular recognition processes. In the present study, we tested on SARS-CoV-2 main protease inhibitory activity of some selected meroterpenoids [(stachybotrylactone (1), stachybotrylactone acetate (2), and 2α-stachybotrylactone (3)] by distinct algorithms which has been one of the most basic and important strategies for drug design. Our findings showed that stachybotrylactone acetate (2) had a significant free binding of energy towards the viral main protease at the value of -6.34 kcal/mol.

Author Biography

Idris Arslan, Zonguldak Bülent Ecevit University

Biomedical Engineering, Graduate School of Natural and Applied Science,  Turkey

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Published

2023-07-20

How to Cite

Arslan, I. (2023). Virtual screening of natural meroterpenoids towards SARS-CoV-2 main protease. International Conference on Applied Engineering and Natural Sciences, 1(1), 297–300. https://doi.org/10.59287/icaens.1008