Investigation on the molecular, electronic and spectroscopic properties of rosmarinic acid: an intuition from an experimental and computational perspective
Ededet A. Eno, Chun‐Ru Cheng, Hitler Louis, Terkumbur E. Gber, Wilfred Emori, Ima-abasi T. Ita, Tomsmith O. Unimke, Liu Ling, Stephen A. Adalikwu, Ernest C. Agwamba, Adedapo S. Adeyinka
Abstract
in carbon-carbon angle. The potency of the title molecule as an asthma drug was tested via a molecular docking approach and the binding score of -8.2 kcal/mol was observed against -7.0 of salbutamol standard drug, suggesting romarinic acid as a potential natural organic treatment for asthma.Communicated by Ramaswamy H. Sarma.
Topics & Concepts
ChemistryMolecular orbitalComputational chemistryBasis setMoleculeRosmarinic acidMolecular geometryMolecular descriptorQuantitative structure–activity relationshipDensity functional theoryStereochemistryOrganic chemistryAntioxidantComputational Drug Discovery MethodsSynthesis and biological activityFree Radicals and Antioxidants