Akademik Veri Yönetim Sistemi
Fabad Journal of Pharmaceutical Sciences, cilt.41, sa.1, ss.1-16, 2016 (Scopus)
Natural products have been intensively investigated for years in point of isolation of natural compounds from natural sources and their biological activity studies. Biological activity studies usually routed based on their usage in folk medicine. The screening of novel bioactivities for plant natural compounds using computational methods have a crucial role to accelerate the progress of drug discovery. In this study the discovery of undiscovered biological activities of anthranoids, well known for their laxative properties, were planned. Casein kinase II subunit α (CK II α), human myosin light chain kinase member 4 (MYLK 4) and angiotensin converting enzyme (ACE) were selected from among hundreds of proteins. Five anthranoid skeletons and their derivatives as totally being 18 ligands were simulated to targets by using the docking program SYBYL X 2.0 and AutoDock Vina 4.0. Nine scoring functions for molecular docking were compared and evaluated. As a result, glucofrangulin A showed the best interaction for CK II α, glucofrangulin B for MYLK 4, frangulin A and glucofrangulin A for ACE, respectively.