Computer-aided discovery of bis-indole derivatives as multi-target drugs against cancer and bacterial infections: DFT, docking, virtual screening, and molecular dynamics studies
Parth Sarthi Sen Gupta, Haamid R. Bhat, Satyaranjan Biswal, Malay Kumar Rana
Topics & Concepts
Virtual screeningMolecular dynamicsDocking (animal)ChemistryIndole testComputational chemistryMolecular mechanicsDrugDensity functional theoryComputational biologyStereochemistryPharmacologyCombinatorial chemistryBiologyMedicineNursingSynthesis and Biological EvaluationCancer therapeutics and mechanismsSynthesis and biological activity