A potential anticancer dihydropyrimidine derivative and its protein binding mechanism by multispectroscopic, molecular docking and molecular dynamic simulation along with its in-silico toxicity and metabolic profile
Tanveer A. Wani, Nawaf A. Alsaif, Mohammed M. Alanazi, Ahmed H. Bakheit, Seema Zargar, M. A. Bhat
Topics & Concepts
In silicoHuman serum albuminChemistryDocking (animal)Molecular dynamicsBinding siteLigand (biochemistry)Molecular modelToxicityStereochemistryIn vivoHydrogen bondBiophysicsCombinatorial chemistryComputational chemistryBiochemistryMoleculeReceptorOrganic chemistryBiologyGeneBiotechnologyNursingMedicineProtein Interaction Studies and Fluorescence AnalysisMetal complexes synthesis and propertiesDrug Transport and Resistance Mechanisms