Alkylated benzimidazoles: Design, synthesis, docking, DFT analysis, ADMET property, molecular dynamics and activity against HIV and YFV
Ritika Srivastava, S. K. Das Gupta, Farha Naaz, Parth Sarthi Sen Gupta, Madhu Yadav, Vishal Singh, Anuradha Singh, Malay Kumar Rana, Gupta Sk, Dominique Schols, Ramendra K. Singh
Topics & Concepts
BenzimidazoleChemistryDocking (animal)StereochemistryMoietyQuantitative structure–activity relationshipHydrogen bondIn silicoAllosteric regulationLead compoundCombinatorial chemistryMoleculeEnzymeIn vitroOrganic chemistryBiochemistryGeneMedicineNursingSynthesis and biological activitySynthesis of heterocyclic compoundsComputational Drug Discovery Methods