Computed Properties of C3H5F3OOn March 24, 2021, Zhang, Chun-Hui; Stone, Elizabeth A.; Deshmukh, Maya; Ippolito, Joseph A.; Ghahremanpour, Mohammad M.; Tirado-Rives, Julian; Spasov, Krasimir A.; Zhang, Shuo; Takeo, Yuka; Kudalkar, Shalley N.; Liang, Zhuobin; Isaacs, Farren; Lindenbach, Brett; Miller, Scott J.; Anderson, Karen S.; Jorgensen, William L. published an article in ACS Central Science. The article was 《Potent noncovalent inhibitors of the main protease of SARS-CoV-2 from molecular sculpting of the drug perampanel guided by free energy perturbation calculations》. The article mentions the following:
Starting from our previous finding of 14 known drugs as inhibitors of the main protease (Mpro) of SARS-CoV-2, the virus responsible for COVID-19, we have redesigned the weak hit perampanel to yield multiple noncovalent, nonpeptidic inhibitors with ca. 20 nM IC50 values in a kinetic assay. Free-energy perturbation (FEP) calculations for Mpro-ligand complexes provided valuable guidance on beneficial modifications that rapidly delivered the potent analogs. The design efforts were confirmed and augmented by determination of high-resolution X-ray crystal structures for five analogs bound to Mpro. Results of cell-based antiviral assays further demonstrated the potential of the compounds for treatment of COVID-19. In addition to the possible therapeutic significance, the work clearly demonstrates the power of computational chem. for drug discovery, especially FEP-guided lead optimization. The experimental part of the paper was very detailed, including the reaction process of 3,3,3-Trifluoropropan-1-ol(cas: 2240-88-2Computed Properties of C3H5F3O)
3,3,3-Trifluoropropan-1-ol(cas: 2240-88-2) is a important organic intermediate. It can be used in agrochemical, pharmaceutical and dyestuff field.Computed Properties of C3H5F3O
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