RUSTAM TURAKULOV,SHARIPOV DILSHODBEK SHODMONJONUGLI ,MUHAMED EHSSAN ,MANJUL TRIPATHI ,MR. NEETISH KUMAR
DOI: https://doi.org/Coronavirus disease 2019 (COVID-19) is a modern pandemic. SARS-CoV-2, the virus that causes the disease, typically targets the respiratory system, which can lead to pneumonia and, in extreme situations, death. Many marine chemicals that have shown great medical potential have been approved by the Food and Drug Administration, and some are currently undergoing clinical research. Using a variety of sophisticated computational approaches, we repurposed several marine compounds against SARS-CoV-2 in the current work by focusing on the primary protease and comparing them to the model drug, co-crystallized ligand. Two compounds outperformed the reference medication in terms of docking scores based on the findings of the binding affinity studies. Using molecular dynamics modelling, these compounds showed stable binding to the binding pocket of the target protein. Throughout the simulation experiment, the systems occupied the binding pocket and showed constant values for the radius of gyration and root mean square deviation. Additionally, the protein had passed through a low-energy basin and had a favourable shape while binding to the suggested inhibitors, according to the analysis of the free energy landscape and critical dynamics. All things considered, our research indicates that two marine compounds and sob are promising primary protease inhibitors.
