Investigation of some benzoquinazoline and quinazoline derivatives as novel inhibitors of HCV-NS3/4A protease: biological, molecular docking and QSAR studies
Hatem A. Abuelizz, Mohamed Marzouk, Ahmed H. Bakheit, Rashad Al‐Salahi
Abstract
]quinazolines, hydrogen bonding, and amino acid residues at the catalytic triad of the NS3/4A enzyme of HCV. The QSAR was determined to explore the relationships between the molecular structures of the targets and their biological activities by developing prediction models among the known HCV NS3/A4 inhibitors and then to predict the inhibitory activity of the target molecules synthesized.
Topics & Concepts
NS3ProteaseChemistryQuinazolineDocking (animal)IC50Hepatitis C virusQuantitative structure–activity relationshipEnzymeCatalytic triadActive siteStereochemistryPharmacologyBiochemistryIn vitroVirologyBiologyVirusMedicineNursingHepatitis C virus researchQuinazolinone synthesis and applicationsComputational Drug Discovery Methods