ASIAN JOURNAL OF PHYSICS

Asian Journal of Physics                                                                                                           Vol. 28 No 6, 2019, 285-298

R Premkumar¹, A Milton Franklin Benial¹, M A Palafox², and V K Rastogi⁵

¹PG and Research Department of Physics,

N.M.S.S.V.N. College, Madurai-625019, Tamil Nadu, India.

⁴Departamento de Química-Física I, Facultad de Ciencias Químicas, Universidad Complutense,

Ciudad Universitaria, Madrid-28040, Spain.

⁵Indian Spectroscopy Society, KC 68/1, Old Kavinagar, Ghaziabad-201 002, India.

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In the present study, the quantum chemical and molecular docking investigations on  the biomolecule 5-Iodouracil (5-IU) have been carried out using density functional theory (DFT) calculations. In addition, the inhibitory nature of the molecule was evaluated using molecular docking simulations. The optimization of the molecular geometry was performed by DFT/B3LYP method with DGTZVP basis set using Gaussian 09 program. The molecular reactivity and kinetic stability of the molecule was confirmed through the frontier molecular orbitals analysis. The solvent effects on UV-Visible spectra of the molecule were studied and a blue shift was observed when going from gas phase to solvent phase. The first order hyperpolarizability analysis indicates that the molecule can act as a non-linear optical material. The molecular electrostatic potential surface and Fukui functions analysis reveal the reactive nature of the molecule. The natural bond orbital analysis validates the bioactivity of the molecule. The molecular docking analysis confirms that the title molecule can inhibit the dipeptidyl peptidase-IV (DPP-4) enzyme, which is associated with the type 2 diabetes mellitus (T2DM). Hence, the present investigation paves the way for developing the effective therapies for  the treatment of T2DM. © Anita Publications. All rights reserved.
Keywords: 5-Iodouracil, DFT, FMOs, UV-Visible, MEP, Molecular Docking and Type 2 diabetes mellitus.

Total Refs : 51

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