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Spectroscopic and QSAR analysis on Antibiotic drug; 2-amino-4,6- dimethylpyrimidine using Quantum Computational Tools | OMICS International| Abstract
ISSN: 2329-9053

Journal of Molecular Pharmaceutics & Organic Process Research
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  • Research Article   
  • J Mol Pharm Org Process Res 2018, Vol 6(1): 142
  • DOI: 10.4172/2329-9053.1000142

Spectroscopic and QSAR analysis on Antibiotic drug; 2-amino-4,6- dimethylpyrimidine using Quantum Computational Tools

Johnson P1, George G1, Ramalingam S2* and Periandy S3
1Department of physics, T.B.M.L. College, , Porayar, Tamilnadu, India
2Department of Physics, A.V.C. College, , Mayiladuthurai, Tamilnadu, India
3Department of Physics, Kanchi mamunivar centre for PG studies, , Puducherry, India
*Corresponding Author : Ramalingam S, Department of Physics, A.V.C. College, Mayiladuthurai, Tamilnadu, India, Tel: +91 9003398477, Email: ramalingam.physics@gmail.com

Received Date: Jan 01, 2018 / Accepted Date: Jan 23, 2018 / Published Date: Jan 27, 2018

Abstract

The antibiotic activity of 2-amino-4,6-dimethylpyrimidine has been analyzed using molecular spectroscopy tools. The biological activity was interpreted and drug likeness was evaluated by calculating biological parameters. The activeness of the internal molecular parts was assessed by the assignment of fundamental modes of vibrations. The chromophores action for the inducement of the antibiotic activity of the compound was analyzed from the electronic excitation absorption peaks. The σ-bond, π-bond and δ-bond interaction lobes were identified and the exchange of energy between the orbitals was investigated from frontier molecular orbital profile. The asymmetrical charge distribution among different entities of the molecule for the perseverance of anti-tuberculosis mechanism was recognized. The NMBO interaction profile was evaluated by the NBO calculation adapted with Gaussian and the exchange of maximum energy transaction among various functional groups for the incentive of antibiotic were determined. The second order Polarizability of the compound emphasized the consistency of the antibiotic activity of the molecule. Thermodynamic activity of the molecule with respect to the temperature was stressed the decomposition rate and Gibbs free energy helped to determine the steadiness of the compound. The inhibition catalytic efficiency of the title molecule was fully tested by molecular docking study.

Keywords: 2-amino-4,6-dimethylpyrimidine; δ-bond interaction; NMBO; Antibiotic activity; Tuberculosis; Aermodynamic activity

Citation: Johnson P, George G, Ramalingam S, Periandy S (2018) Spectroscopic and QSAR analysis on Antibiotic drug; 2-amino-4,6- dimethylpyrimidine using Quantum Computational Tools. J Mol Pharm Org Process Res 6: 142. Doi: 10.4172/2329-9053.1000142

Copyright: © 2018 Johnson P, et al. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.

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