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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

20243 Biotech23 citationsDOIOpen Access PDF

Topics & Concepts

ChemistryDocking (animal)Virtual screeningMolecular dynamicsComputational chemistryStereochemistryAutoDockActive siteBinding affinitiesCombinatorial chemistryBiochemistryEnzymeNursingReceptorGeneMedicineIn silicoHistone Deacetylase Inhibitors ResearchBioactive Compounds in PlantsCancer Research and Treatment