de Jesus, Joao Paulo Almirao published the artcileEffect of drug metabolism in the treatment of SARS-CoV-2 from an entirely computational perspective, SDS of cas: 55981-09-4, the main research area is .
Abstract: Understanding the effects of metabolism on the rational design of novel and more effective drugs is still a considerable challenge. To the best of our knowledge, there are no entirely computational strategies that make it possible to predict these effects. From this perspective, the development of such methodologies could contribute to significantly reduce the side effects of medicines, leading to the emergence of more effective and safer drugs. Thereby, in this study, our strategy is based on simulating the electron ionization mass spectrometry (EI-MS) fragmentation of the drug mols. and combined with mol. docking and ADMET models in two different situations. In the first model, the drug is docked without considering the possible metabolic effects. In the second model, each of the intermediates from the EI-MS results is docked, and metabolism occurs before the drug accesses the biol. target. As a proof of concept, in this work, we investigate the main antiviral drugs used in clin. research to treat COVID-19. As a result, our strategy made it possible to assess the biol. activity and toxicity of all potential byproducts. We believed that our findings provide new chem. insights that can benefit the rational development of novel drugs in the future.
Scientific Reports published new progress in CAplus and MEDLINE about 55981-09-4, 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, SDS of cas: 55981-09-4.
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