Discovery and optimization of a novel series of pyrazole-linked oxadiazole conjugates as α-amylase inhibitors: In-silico DFT, ADMET-prediction, Toxicological assessment and Molecular docking insight
Hina Sarfraz, Wajid Rehman, Fazal Rahim, Shoaib Khan, Asma Sardar, Tayyiaba Iqbal, Zainab Zainab, Yousaf Khan, Mohammad Shahidul Islam, Ahmed M. Tawfeek, Liaqat Rasheed, Rafaqat Hussain
Topics & Concepts
ChemistryAcarboseOxadiazoleSteric effectsConjugateHydrogen bondLead compoundCombinatorial chemistryDocking (animal)Molecular modelStereochemistryIn vitroQuantitative structure–activity relationshipIn vivoStructure–activity relationshipComputational chemistryMoleculeBinding siteDrug discoveryElectronic effectLinkerActive siteDrugScaffoldEnzymeIn vitro toxicologyComputational Drug Discovery MethodsSynthesis and biological activityClick Chemistry and Applications