Ligand-based pharmacophore modeling, virtual screening and biological evaluation to identify novel TGR5 agonists
Shizhen Zhao, Xinping Li, Wenjing Peng, Le Wang, Wenling Ye, Yang Zhao, Wenbo Yin, Weidong Chen, Weiguo Li, Yan‐Dong Wang
Abstract
values of 19.5 μM and 7.7 μM, respectively. Compounds V12 and V14 could be considered potential TGR5 agonist candidates and also may be used as initial hits for developing novel TGR5 agonists.
Topics & Concepts
PharmacophoreVirtual screeningChemistryComputational biologyLigand (biochemistry)NonsteroidalDocking (animal)Combinatorial chemistryPharmacologyStereochemistryBiologyBiochemistryReceptorMedicineNursingDrug Transport and Resistance MechanismsReceptor Mechanisms and SignalingNeuropeptides and Animal Physiology