Computational investigation into structural, topological, electronic properties, and biological evaluation of spiro[1H-indole-3,2′-3H-1,3-benzothiazole]-2-one
Sheryl Cherian Parakkal, Riya Datta, S. Muthu, Ahmad Irfan, A. Jeelani
Topics & Concepts
Natural bond orbitalBenzothiazoleChemistryComputational chemistrySolvationDensity functional theoryIndole testDocking (animal)ADMEMoleculeQuantitative structure–activity relationshipMolecular orbitalVirtual screeningHOMO/LUMOPolarizable continuum modelONIOMDrug discoveryElectronic structureAutoDockImplicit solvationMolecular dynamicsStereochemistryOrganic chemistryIn silicoIn vitroMedicineGeneBiochemistryNursingComputational Drug Discovery MethodsSynthesis and biological activityCrystallography and molecular interactions