Structure based virtual screening of natural compounds and molecular dynamics simulation: Butirosin as Dipeptidyl peptidase (DPP-IV) inhibitor

摘要: Type II diabetes mellitus (T2DM) is a major metabolic disorder resulting in increase in morbidity and mortality rates. Dipeptidyl peptidase-IV (DPP-IV) is a validated and interesting target to develop novel and effective antihyperglycemic agents. Herein, we performed virtual screening of Prestwick library of natural compounds using structure based hierarchical methods to screen the potent compounds. Further, evaluations of dock score along with protein ligand interactions studies were performed. The topmost ranked compound was processed for …