Discovery of novel anticancer flavonoids as potential HDAC2 inhibitors: virtual screening approach based on molecular docking, DFT and molecular dynamics simulations studies
Ashish Shah, Aarti Choudhary, Manav Jain, Sathiaseelan Perumal, Vaishali Patel, Ghanshyam Parmar, Ashish Patel
Topics & Concepts
ChemistryDocking (animal)Virtual screeningMolecular dynamicsComputational chemistryStereochemistryAutoDockActive siteBinding affinitiesCombinatorial chemistryBiochemistryEnzymeNursingReceptorGeneMedicineIn silicoHistone Deacetylase Inhibitors ResearchBioactive Compounds in PlantsCancer Research and Treatment