Tachoua, Wafa published the artcileAn in-silico evaluation of COVID-19 main protease with clinically approved drugs, HPLC of Formula: 55981-09-4, the main research area is SARSCoV2 main protease in silico evaluation clin approved drug; ADMET; Approved drugs; COVID-19 main protease; MD simulation; Molecular docking; SwissDock.
A novel strain of coronavirus, namely, SARS-CoV-2 identified in Wuhan city of China in Dec. 2019, continues to spread at a rapid rate worldwide. There are no specific therapies available and investigations regarding the treatment of this disease are still lacking. In order to identify a novel potent inhibitor, we performed blind docking studies on the main virus protease Mpro with eight approved drugs belonging to four pharmacol. classes such as: anti-malarial, anti-bacterial, anti-infective and anti-histamine. Among the eight studied compounds, Lymecycline and Mizolastine appear as potential inhibitors of this protease. When docked against Mpro crystal structure, these two compounds revealed a min. binding energy of -8.87 and -8.71 kcal/mol with 168 and 256 binding modes detected in the binding substrate pocket, resp. Further, to study the interaction mechanism and conformational dynamics of protein-ligand complexes, Mol. dynamic simulation and MM/PBSA binding free calculations were performed. Our results showed that both Lymecycline and Mizolastine bind in the active site. And exhibited good binding affinities towards target protein. Moreover, the ADMET anal. also indicated drug-likeness properties. Thus it is suggested that the identified compounds can inhibit Chymotrypsin-like protease (3CLpro) of SARS-CoV-2.
Journal of Molecular Graphics & Modelling published new progress about Binding energy. 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, HPLC of Formula: 55981-09-4.
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