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

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.