An International Peer Reviewed Research Journal


SSN : 0971 - 3093

Vol 3, No 1, January, 1994


Asian Journal of Physics                                                                                                                Vol. 3 No 1, 1994, 01-24

First order hyperpolarizability, NBO, local reactivity descriptors, molecular docking

and molecular dynamics studies on biomolecule: 6-Aminouracil

R Premkumar1, M A Palafox 2 Md Ataul Islam5, 6, A Milton Franklin Benial1,and V K Rastogi5

1PG and Research Department of Physics, N M S S V N College, Madurai-625 019, India.

 2Departamento de Química-Física I, Facultad de Ciencias Químicas, Universidad Complutense,Ciudad Universitaria, Madrid-28040, Spain.

3Department of Chemical Pathology, Faculty of Health Sciences,

University of Pretoria and National Health Laboratory Service Tshwane Academic Division, Pretoria, South Africa.

4School of Health Sciences, University of Kwazulu-Natal, Westville Campus, Durban, South Africa.

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


The quantum chemical investigations of the 6-aminouracil (6-AU) molecule were studied using density functional theory calculations. The molecular docking and molecular dynamics simulations were performed to evaluate the inhibitory activity of the title molecule. The molecular structure of the molecule was optimized by DFT/B3LYP method with 6-311++G (d,p) basis set using Gaussian 09 program. The frontier molecular orbitals and related molecular properties were computed, which reveal higher molecular reactivity and stability of the molecule. The density of states spectrum of the molecule was also simulated. The solvent effects on UV-Visible spectra of the molecule were simulated and an impressive bathochromic shift (red shift) was observed going from the gas phase to solvent. The first order hyperpolarizability of molecule was calculated as 1.407 ×10–30 esu, which was 3.77 times greater than the value of urea (0.3728 × 10–30 esu). The molecular electrostatic potential surface was simulated and local reactivity descriptors analysis was performed to investigate the reactive nature of the molecule. The natural bond orbital analysis was performed to confirm the bioactivity of the molecule. The molecular docking and molecular dynamics analyses were performed which confirm the anti-diabetic activity of the molecule. Hence, the current investigation will be useful for developing the effective therapies in the treatment of type 2 diabetes mellitus (T2DM). © Anita Publications. All rights reserved.

Keywords: 6-aminouracil, DFT, FMOs, UV-Visible, MEP, Molecular Docking, Molecular Dynamics and Anti-diabetic activity.

Total Refs : 66



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