Molecular docking and dynamic simulations of 2-phenoxyaniline and quantum computational, spectroscopic, DFT/TDDFT investigation of electronic states in various solvents

Abstract

2-phenoxyanline was thoroughly examined using several spectroscopy nuclear magnetic resonance, IR, UV–vis, and quantum mechanical methodologies. D F T with basis set is employed to determine structural optimization and distinct vibration modes. The optimum binding parameters agree closely with the observed binding characteristics. VEDA performed the duties relating to potential energy distribution (PED) satisfactorily. The G I A O approach was adopted to compute chemical shifts in the 13C, 1H- N.M.R and the outcomes were compared to experimental spectra. TD-DFT with PCM model was used to calculate UV–vis with different solvents that, when assessed against observational spectra. The FMO energy provides sufficient proof of such. Molecular docking and dynamic simulations gave a better idea of the interaction of ligands with receptors.

Keywords

• Molecular dynamic simulations
• Molecular docking
• MMGBSA
• TD-DFT
• Quantum calculations, MEP