<i>In silico</i> analysis of the interactions of certain flavonoids with the receptor-binding domain of 2019 novel coronavirus and cellular proteases and their pharmacokinetic properties
Erman Salih Istıflı, Paulo A. Netz, Arzuhan Sihoglu Tepe, Mehmet Tahir Hüsunet, Cengiz Sarıkürkçü, Bektaş Tepe
Abstract
-epicatechin gallate can be evaluated as a candidate molecule in drug development studies against 2019-nCoV since it was not the substrate of P-gp (P-glycoprotein), did not inhibit any of the cytochrome Ps, and did not show AMES toxicity or hepatotoxicity on eukaryotic cells.
Topics & Concepts
ProteasesCoronavirusChemistryLipinski's rule of fiveSerine proteaseBiochemistryBiologyProteaseIn silicoStereochemistryEnzymeMedicineCoronavirus disease 2019 (COVID-19)GeneInfectious disease (medical specialty)DiseasePathologyComputational Drug Discovery MethodsEssential Oils and Antimicrobial Activitythermodynamics and calorimetric analyses