Optimizing Bedaquiline for cardiotoxicity by structure based virtual screening, DFT analysis and molecular dynamic simulation studies to identify selective MDR-TB inhibitors
Iqrar Ahmad, Harsha Jadhav, Yashodeep Shinde, Vilas Jagtap, Rukaiyya T. Girase, Harun Patel
Topics & Concepts
BedaquilinehERGVirtual screeningCardiotoxicityDocking (animal)PharmacologyChemistryDrug discoveryToxicityMedicineCombinatorial chemistryTuberculosisBiochemistryMycobacterium tuberculosisPotassium channelInternal medicinePathologyOrganic chemistryVeterinary medicineCancer therapeutics and mechanismsComputational Drug Discovery MethodsTuberculosis Research and Epidemiology