Antimalarial phytochemicals as inhibitors against COVID-19 ACE2 receptor: Computational screening

Quinine, artemisinin, febrifugine, brusatol, chaparrin tehranolide, glaucarubin, sergeoliden, and yingzhaosu A, nine antimalarial phytochemicals, were the focus of an in-silico analysis aimed at discovering new therapeutic molecules against COVID-19 infection. The screening these included a molecular docking approach within Angiotensin-converting enzyme-2 (ACE2) receptor. In addition, drug-likeness, ADMET pharmacophore mapping have been performed. result process was based on energy binding values as well number type interactions established with receptor active site residues, which compared those co-crystallized ligand chloroquine. Febrifugine showed most interesting energetic interactive activities that closer to reference molecule better than Whereas artemisinin has produced results are closest Similarly, drug-likeness shown febrifugine check filters pharmacokinetic properties required for choice effective molecule. A model designed basis training set consisting relevant molecules; it one metal ligator cum hydrophobic region hydrogen bond acceptor, acceptor aromatic ring. This is proposed be used discovery coronavirus.