MOHAMAD ZULKEFLEE SABRI¹, JOANNA BOJARSKA², FAI-CHU WONG^3,4, TSUN-THAI CHAI^3,4,*

BIOCELL, Vol.47, No.8, pp. 1727-1742, 2023, DOI:10.32604/biocell.2023.029272

Abstract Molecular dynamics (MD) simulation is a computational technique that analyzes the movement of a system of particles over a given period. MD can provide detailed information about the fluctuations and conformational changes of biomolecules at the atomic level over time. In recent years, MD has been widely applied to the discovery of peptides and peptide-like molecules that may serve as severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) inhibitors. This review summarizes recent advances in such explorations, focusing on four protein targets: angiotensin-converting enzyme 2 (ACE2), spike protein (S protein), main protease (M^pro), and papain-like protease (PL^pro). These four proteins are… More > Graphic Abstract

Majid Monajjemi^1,*, Rahim Esmkhani², Fatemeh Mollaamin¹, Sara Shahriari³

CMES-Computer Modeling in Engineering & Sciences, Vol.125, No.3, pp. 907-926, 2020, DOI:10.32604/cmes.2020.012846

Abstract Current understanding about how the virus that causes COVID-19 spreads is largely based on what is known about similar coronaviruses. Some of the Natural products are suitable drugs against SARS-CoV-2 main protease. For recognizing a strong inhibitor, we have accomplished docking studies on the major virus protease with 4 natural product species as anti COVID-19 (SARS-CoV-2), namely “Vidarabine”, “Cytarabine”, “Gemcitabine” and “Matrine” which have been extracted from Gillan’s leaves plants. These are known as Chuchaq, Trshvash, Cote-Couto and Khlvash in Iran. Among these four studied compounds, Cytarabine appears as a suitable compound with high effectiveness inhibitors to this protease. Finally… More >