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Exploring the Structural, charge density and molecular docking analysis of Coumarins [2H-1-benzopyran-2-one] molecule via Quantum chemical calculations

P. Srinivasana,*, A. David Stephenb* and G. Rajalakshmic

aDepartment of Physics, Chikkaiah Naicker College, Erode, Tamilnadu, India

bDepartment of Physics, Sri Shakthi Institute of Engineering and Technology, Coimbatore, Tamilnadu, India

cDepartment of Physics, Sri Vijay Vidyalaya college of arts and Science, Dharmapuri, Tamilnadu, India

The Coumarin [2H-1-benzopyran-2-one] is used for antibacterial, antioxidant and anticancer agents. The docking analysis was carried out from Coumarin [2H-1-benzopyran-2-one] with cytochromeP450. The optimized geometry and charge density analysis of 2H-1-benzopyran-2-one molecule were obtained from the DFT methods with 6-311G** basis set. Further, a molecular docking analysis has been carried out to understand the conformational change and electrostatic properties of 2H-1-benzopyran-2-one in the active site of cytochromeP450 Receptor. MEP (Molecular Electrostatic Potential) is very useful investigation of the charge distributions of Coumarin [2H-1-benzopyran-2-one] molecule.

Keywords: DFT, Docking studies, Charge density, Dipole moment and ESP

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