Molecular docking, 3D-QSAR, and molecular dynamics simulations of thieno[3,2-b]pyrrole derivatives against anticancer targets of KDM1A/LSD1
Xiangyu Zhang, Jiangkun Yan, Hanxun Wang, Ying Wang, Jian Wang, Dongmei Zhao
Abstract
= 0.846) of the 3D-QSAR indicated the good predictive power and statistical reliability of this model. Based on the corresponding contour maps six LSD1 inhibitors were designed and their activities were predicted by 3D-QSAR model. Meanwhile, molecular docking was performed to simulate the probable binding modes between ligands and LSD1 protein. The molecular interactions mainly contributions to the binding affinity for LSD1 inhibitions were further supplemented by 100 ns MD simulations and binding free energy calculation.
Topics & Concepts
Quantitative structure–activity relationshipMolecular dynamicsChemistryDocking (animal)Molecular descriptorStereochemistryConformational isomerismDemethylasePyrroleComputational chemistryComputational biologyCombinatorial chemistryMoleculeHistoneBiochemistryBiologyDNAOrganic chemistryNursingMedicineEpigenetics and DNA MethylationHIV/AIDS drug development and treatmentHistone Deacetylase Inhibitors Research