Naik, Vankudavath Raju published the artcileRemdesivir (GS-5734) as a therapeutic option of 2019-nCOV main protease – in silico approach, Quality Control of 55981-09-4, the main research area is human covid19 virus mol docking remdesivir genome; 2019-nCOV; COVID-19; Remdesivir; dynamics simulations; molecular docking; phylogeny; sequence analysis.
2019 – Novel Coronavirus (2019-nCOV), enclosed large genome pos.-sense RNA virus characterized by crown-like spikes that protrude from their surface, and have a distinctive replication strategy. The 2019-nCOV belongs to the Coronaviridae family, principally consists of virulent pathogens showing zoonotic property, has emerged as a pandemic outbreak with high mortality and high morbidity rate around the globe and no therapeutic vaccine or drugs against 2019-nCoV are discovered till now. In this study, in silico methods and algorithms were used for sequence, structure anal. and mol. docking on Mpro of 2019-nCOV. The co-crystal structure of 2019-nCOV protease, 6LU7 have ∼99% identity with SARS-CoV protease. The 6LU7 residues, Cys145 and His164 are playing a significant role in replication and are essential for the survival of 2019-nCOV. Alongside, 2019-nCOV Mpro sequence is non-homologous to human host-pathogen. Complete genome sequence anal., structural and mol. docking results revealed that Remdesivir is having a better binding affinity with -8.2kcal/mol than the rest of protease inhibitors, and peptide. Remdesivir is strongly forming h-bonds with crucial Mpro residues, Cys145, and His164. Further, MD simulation anal. also confirmed, that these residues are forming H-bond with Remdesivir during 100ns simulations run and found stable (∼99%) by RMSD and RMSF. Thus, present in silico study at mol. approaches suggest that, Remdesivir is a potent therapeutic inhibitor against 2019-nCoV.
Journal of Biomolecular Structure and Dynamics published new progress about Algorithm. 55981-09-4 belongs to class esters-buliding-blocks, name is 2-((5-Nitrothiazol-2-yl)carbamoyl)phenyl acetate, and the molecular formula is C12H9N3O5S, Quality Control of 55981-09-4.
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