A computational study of Di-substituted 1,2,3-triazole derivatives as potential drug candidates against <i>Mycobacterium tuberculosis</i>: 3D-QSAR, molecular docking, molecular dynamics, and ADMETox
Yassine Koubi, Youness Moukhliss, Halima Hajji, Marwa Alaqarbeh, Mohammed Aziz Ajana, Hamid Maghat, Tahar Lakhlifi, Mohammed Bouachrıne
Abstract
Multidrug-resistant TB (MDR TB) strains have become a severe issue, motivating researchers to find new TB drugs effective against these MDR strains.
Topics & Concepts
ChemistryQuantitative structure–activity relationshipMycobacterium tuberculosisDocking (animal)Multiple drug resistanceMolecular dynamicsDrugStereochemistryTuberculosisComputational biologyCombinatorial chemistryComputational chemistryPharmacologyAntibioticsBiochemistryBiologyNursingPathologyMedicineTuberculosis Research and EpidemiologySynthesis and biological activityCancer therapeutics and mechanisms