Evaluation of novel HIV-1 protease inhibitors with DRV-resistance by utilizing 3D-QSAR molecular docking and molecular dynamics simulation
Yanjun Zhang, Lu Chen, Jie Xu, Hui-Fang Jiang, Yi‐Ren Zhu, Zhonghua Wang, Fei Xiong
Abstract
Molecular dynamics simulations were performed to explore the interaction mode of DRV derivatives binding to target proteins and to identify new potential HIV-1 PR inhibitors with stronger activity.
Topics & Concepts
ChemistryMolecular dynamicsQuantitative structure–activity relationshipHuman immunodeficiency virus (HIV)HIV-1 proteaseDocking (animal)Molecular modelProteaseComputational biologyStereochemistryComputational chemistryEnzymeBiochemistryVirologyBiologyMedicineNursingHIV/AIDS drug development and treatmentHIV Research and TreatmentComputational Drug Discovery Methods