Molecular docking/dynamics simulations, MEP analysis, and pharmacokinetics prediction of some withangulatin A derivatives as allosteric glutaminase C inhibitors in breast cancer
Khadijah Saghiri, Ismail Daoud, Nadjib Melkemi, Fouzia Mesli
Topics & Concepts
Allosteric regulationDocking (animal)ChemistryMolecular dynamicsHydrogen bondIn silicoProtein Data Bank (RCSB PDB)StereochemistryActive siteComputational chemistryComputational biologyBiochemistryEnzymeMoleculeBiologyOrganic chemistryMedicineNursingGeneComputational Drug Discovery MethodsPharmacogenetics and Drug MetabolismBioactive Compounds and Antitumor Agents