Molecular docking analysis of triptoquinones from genus Tripterygium with iNOS and in silico ADMET prediction

Abstract

This paper presents an investigation on the binding interaction of triptoquinones identified from genus Tripterygium to iNOS. In silico methods are adopted to predict ADME parameters, pharmacokinetic properties, drug-likeliness and acute toxicity of these identified compounds. A total of 20 triptoquinones are currently identified from genus Tripterygium. Most of these triptoquinones are found to bind to the key human iNOS residues involved in inhibitor binding. All the compounds are considered having drug-likeliness properties with no violation against Lipinski's "rule of 5" and are under safe category when administered orally. Twelve out of the 20 triptoquinones are predicted as passively crossing the blood-brain barrier. Eight of the given compounds are predicted to be pumped out by the p-glycoprotein. CYP2C19 and CYP2C9 are the significant isoforms influenced by the investigated triptoquinones from genus Tripterygium. As a result, triptoquinone ingredients from genus Tripterygium may be promising candidates for the development of drugs preventing inflammatory diseases.