Structure of molecule, density gradient, orbital locator and reactivity of 5,6-dichloro-1-cyclopentyl-2-(methylsulfinyl)-1H-benzimidazole- potent inhibitor of map kinase
Sheryl Cherian Parakkal, Riya Datta, S. Muthu, Abdulaziz A. Al‐Saadi
Topics & Concepts
ChemistryBenzimidazoleSolvationMoleculeDensity functional theoryIn silicoComputational chemistryImidazoleAutoDockQuantitative structure–activity relationshipImplicit solvationStereochemistryOrganic chemistryBiochemistryGeneEnzyme function and inhibitionComputational Drug Discovery MethodsSynthesis and biological activity