Molecular dynamics simulation and pharmacokinetics studies of ombuin and quercetin against human pancreatic α-amylase
Babatomiwa Kikiowo, Iqrar Ahmad, Adebowale A. Alade, Taiwo T. Ijatuyi, Opeyemi Iwaloye, Harun Patel
Abstract
molecular dynamics (MD) simulation. The Desmond Simulation Package was used to run 100-ns MD simulations to examine the steady nature and conformational stability of the ligand-HPA complexes. Post-simulation molecular mechanics-generalised born surface area (MM-GBSA) analysis of HPA's binding free energy with quercetin and ombuin was explored. The lead compounds' drug-likeness, absorption, distribution, metabolism and elimination properties were also studied using the SwissADME tool. These results indicate that quercetin and ombuin have great potential as anti-DM drugs with more favourable properties than acarbose.Communicated by Ramaswamy H. Sarma.