In silico vetting of vinyl quinoline derivatives as potent Anti- Diabetic leads

Abstract

Abstract The increased microbial resistance against developed and existing drug molecules urges us to design targeted drug molecules in short span of time though designing and marketing new drug is tedious and time-consuming as it requires several clinical trials. Thus the current study focuses on computer-aided drug design through in silico studies which hastens the screening of millions of lead compounds quickly. It also facilitates the design of new lead compounds instead of using the wet-lab method. The potential pharmaceutical activity of vinylquinoline compounds made us choose them as a lead for anti-diabetic screening. In this study, we attempted to explore the in silico anti-diabetic activity of randomly chosen 25 vinylquinoline derivatives using Maestro Schrödinger software. The toxicity of the ligands are predicted in silico using the software Toxtree. The preliminary screening of these ligands against potent Dipeptidyl Peptidase (DPP IV) reveals vinyl quinoline derivatives possess docking scores comparable to standard Metformin Hydrochloride. Thus the docking results highly recommends vinyl quinoline derivatives as a potent anti-diabetic drug.