Spectral Analysis Quantum Chemical Modeling and Molecular Docking Analysis of 2-Methyl 3-Nitrophenol


S. Sindhuja & R. Gayathri
Cauvery College for Women (Autonomous), Trichy, Tamil Nadu, India.

M. Karnan, Srimad Andavan Arts & Science College (Autonomous), Aaffiliated Bharathidasan University, Trichy, Tamil Nadu, India.

R. Elayaraja, Sri Meenakshi Vidiyal Arts and Science College, Trichy, Tamil Nadu, India.


In this work, a joint experimental (FTIR, FT-Raman) and theoretical (DFT) study on the structure and the vibrations of 2-Methyl-3-nitrophenol (2M3NP) are compared and analyzed. The optimized molecular geometry, harmonic frequencies, electronic polarizability, atomic charges, dipole moment, thermodynamic parameters at various temperature in the ground state were calculated using DFT/B3LYP with 6-311++G(d,p) basis sets. NMR, Transport Properties, Electronic Properties, First hyper polarizability and Mulliken charges have been calculated. The results clearly show the superiority of MPA scheme. With the help of different scaling factors, the observed vibrational wave numbers in FTIR and FT Raman spectra were analyzed and assigned to different normal modes of wave numbers in the expected range. In this environment, it is possible to balance the stabilization among inhibiting molecules. Molecular docking of 2M3NP was carried out with lipoprotein lipase GPIHBP1 complex that mediates plasma triglyceride hydrolysis (PDB ID: 6E7K) performed using the Auto-Dock Tool.