Rational design of phenyl 2,4,5-trichlorobenzenesulfonate based thiosemicarbazones as α-glucosidase and α-amylase inhibitors: integrating enzymatic evaluation and molecular modeling
Faiqa Noreen, Magdi E. A. Zaki, Nastaran Sadeghian, Feyzi Sinan Tokalı, Parham Taslımı, Rima D. Alharthy, Halil Şenol, Xianliang Zhao, Furkan Çakır, Sobhi M. Gomha, Zahid Shafiq
Abstract
findings highlight compound 16 as a promising lead candidate for further optimization and development as a dual α-Glu and α-Amy inhibitor for the management of type 2 diabetes mellitus.
Topics & Concepts
ChemistryADMEMolecular modelRational designCombinatorial chemistryLead compoundMolecular dynamicsSemicarbazoneDrug designStereochemistryEnzymeComputational chemistryDocking (animal)Molecular conformationLipinski's rule of fivevan der Waals forceAcarboseActive siteMolecular bindingPharmacokineticsLigand (biochemistry)Drug candidateHomology modelingLigand efficiencyMetabolic stabilityStructure–activity relationshipDrug discoveryMoleculeMolecular mechanicsNatural Antidiabetic Agents StudiesEnzyme Production and CharacterizationCarbohydrate Chemistry and Synthesis