3D-QSAR, molecular docking and molecular dynamics simulations analyses of a series of heteroaryldihydropyrimidine derivatives as hepatitis B virus capsid assembly inhibitors
Lu Chen, Wenguang Liu, Fei Xiong, Chao Ma, Chen Sun, Yi‐Ren Zhu, Xingguang Zhang, Zhonghua Wang
Abstract
In silico design of heteroaryldihydropyrimidine-based selective HBV capsid assembly inhibitors.
Topics & Concepts
ChemistryCapsidQuantitative structure–activity relationshipMolecular dynamicsDocking (animal)VirusVirologyMolecular modelComputational biologyStereochemistryComputational chemistryBiochemistryGeneMedicineNursingBiologyHepatitis B Virus StudiesHepatitis C virus researchBacteriophages and microbial interactions