Effect of different solvents, molecular level vibrational energies, electronic, electrostatic, donar-acceptor and pharmaceutical studies on 3-methoxy phenyl acetonitrile- anti depressant agent

Abstract

The most economical method for analyzing molecular structure is density functional theory (DFT), which has several applications in the study of vibrational spectrum biological systems. In the context of biological in addition to NLO behavior, the density functional theory (DFT) technique has numerous purposes. It turned out to be the most financially sound approach for examining molecular geometry. 3-Methoxy phenyl acetonitrile (3MPAN) has been optimized and its skeletal parameters were computed using the basis function 6–311++ G(d,p). HOMO and LUMO analytics have been used to determine the transfer of charge within the molecule. By detecting internal charge transfer, hyperconjugation, and stabilization energy, the NBO research has been used to confirm the molecule's stability. Mulliken's charges and molecular electrostatic potential were thoroughly investigated utilizing DFT techniques. B3LYP basis functionals were used to look at the NLO properties of the drug molecule. Condensed Fukui functions and global descriptors have been extensively used to study the reactive sites and reactivity of the pharmacological molecule. 29.85 Kcal/mol equilibrium energy is the greatest one occurred between O1 of LP(2) to π*(C5-C8). In order to investigate solvation analysis, various solvents were used. Solvents drastically altered the molecule's global characteristics and structural reactivity. Compared to other sol-vents, methonal has the largest band gap value of 5.619 eV. The substance under study has extraordinary NLO (non-linear optical) characteristics. For both the gas phases and solvents, ELF, LOL and RDG were stimulated. Although and drug-likeness were used to support the bioactivities. The fact that this chemical adheres to five Lipinski's rule means therefore, ingesting effective dose of similar compounds should not pose an issue. The results of docking studies demonstrated the effectiveness of the ligand under research as an anti-depressant medication.