Identification of Potential Hits against Fungal Lysine Deacetylase Rpd3 via Molecular Docking, Molecular Dynamics Simulation, DFT, In-Silico ADMET and Drug-Likeness Assessment
Sanket Rathod, Diksha Bhande, Swaranjali Pawar, Kondba Gumphalwad, Prafulla B. Choudhari, Harinath N. More
Topics & Concepts
In silicoHistone deacetylaseAcetylationMolecular dynamicsComputational biologyHistoneDocking (animal)ChromatinBiologyBromodomainMolecular mechanicsGeneChemistryGeneticsComputational chemistryNursingMedicineHistone Deacetylase Inhibitors ResearchCholinesterase and Neurodegenerative DiseasesComputational Drug Discovery Methods