Exploring cyclin-dependent kinase inhibitors: a comprehensive study in search of CDK-6 inhibitors using a pharmacophore modelling and dynamics approach
Bharath Kumar Chagaleti, Venkatesan Saravanan, Chitra Vellapandian, M. K. Kathiravan
Abstract
) and effective hydrogen bonds and hydrophobic interactions. The designed compounds demonstrated good ADMET profiles. Specifically, B6 and B18 showed low energy conformation (-7.8 kcal and -7.6 kcal), providing insights into target inhibition compared to the standard drug Palbociclib. Extensive molecular dynamics simulations confirmed the stability of these derivatives. Throughout the 100 ns simulation, the ligand-protein complexes maintained structural stability, with acceptable RMSD values. These compounds hold promise as potential leads in cancer therapy.
Topics & Concepts
PharmacophoreCyclin-dependent kinaseChemistryMolecular dynamicsPalbociclibKinaseDocking (animal)Computational biologyRational designHydrogen bondVirtual screeningCombinatorial chemistryStereochemistryCell cycleComputational chemistryBiochemistryCancerBiologyCellNanotechnologyMoleculeMaterials scienceOrganic chemistryMedicineGeneticsBreast cancerNursingMetastatic breast cancerCancer therapeutics and mechanismsAdvanced Breast Cancer TherapiesLung Cancer Research Studies