In late December 2019, a novel coronavirus, namely severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), escaped the animal–human interface and emerged as an ongoing global pandemic with severe flu-like illness, commonly known as coronavirus disease 2019 (COVID-19). In this study, a molecular docking study was carried out for seventeen ( 17 ) structural analogues prepared from natural maslinic and oleanolic acids, screened against SARS-CoV-2 main protease. Furthermore, we experimentally validated the virtual data by measuring the half-maximal cytotoxic and inhibitory concentrations of each compound. Interestingly, the chlorinated isoxazole linked maslinic acid (compound 17 ) showed promising antiviral activity at micromolar non-toxic concentrations. Thoughtfully, we showed that compound 17 mainly impairs the viral replication of SARS-CoV-2. Furthermore, a very promising SAR study for the examined compounds was concluded, which could be used by medicinal chemists in the near future for the design and synthesis of potential anti-SARS-CoV-2 candidates. Our results could be very promising for performing further additional in vitro and in vivo studies on the tested compound ( 17 ) before further licensing for COVID-19 treatment.
【저자키워드】 SARS-CoV-2, molecular docking, MERS-CoV, SAR, maslinic acid, oleanolic acid, 【초록키워드】 COVID-19, Treatment, coronavirus disease, coronavirus, in vitro, antiviral activity, anti-SARS-CoV-2, SARS-CoV-2 main protease, Novel coronavirus, global pandemic, viral replication, in vivo, Candidates, acute respiratory syndrome, Compound, inhibitory concentration, analogue, concentrations, non-toxic, tested, examined, carried, screened, impair, chlorinated, escaped, 【제목키워드】 COVID-19, drug, activity, synthetic, mode, candidate, acid, derivative, Action, Strong,