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Fragment-based discovery of new potential DNMT1 inhibitors integrating multiple pharmacophore modeling, 3D-QSAR, virtual screening, molecular docking, ADME, and molecular dynamics simulation approaches

Goverdhan Lanka, Suvankar Banerjee, Nilanjan Adhikari, Balaram Ghosh

2024Molecular Diversity26 citationsDOI

Topics & Concepts

PharmacophoreVirtual screeningADMEChemistryDocking (animal)Computational biologyEpigeneticsIn silicoQuantitative structure–activity relationshipSmall moleculeDrug discoveryStereochemistryDNMT1Combinatorial chemistryBiochemistryMethyltransferaseBiologyMethylationDNAIn vitroGeneMedicineNursingEpigenetics and DNA MethylationHIV/AIDS Research and InterventionsHIV/AIDS drug development and treatment
Fragment-based discovery of new potential DNMT1 inhibitors integrating multiple pharmacophore modeling, 3D-QSAR, virtual screening, molecular docking, ADME, and molecular dynamics simulation approaches | Litcius