3D-QSAR, molecular docking, and molecular dynamics simulation study of thieno[3,2-<i>b</i>]pyrrole-5-carboxamide derivatives as LSD1 inhibitors
Yongtao Xu, Zihao He, Hongyi Liu, Yifan Chen, Yunlong Gao, Songjie Zhang, Meiting Wang, Xiaoyuan Lü, Chang Wang, Zongya Zhao, Yan Liu, Junqiang Zhao, Yi Yu, Min Yang
Abstract
, among which compounds D4, D5 and D8 with high predictive activity were subjected to further molecular dynamics simulations (MD), and their possible binding modes were explored. It was found that Asn535 plays a crucial role in stabilizing the inhibitors. Furthermore, ADME and bioavailability prediction for D4, D5 and D8 were carried out. The results would provide valuable guidance for designing new reversible LSD1 inhibitors in the future.
Topics & Concepts
Quantitative structure–activity relationshipMolecular dynamicsPyrroleCarboxamideChemistryComputational chemistryDocking (animal)StereochemistryCombinatorial chemistryOrganic chemistryMedicineNursingChemical Synthesis and AnalysisSynthesis and Biological EvaluationEstrogen and related hormone effects