Quantum chemical and MD investigations on molecular structure, vibrational (FT-IR and FT-Raman), electronic, thermal, topological, molecular docking analysis of 1-carboxy-4-ethoxybenzene

Abstract

The current study focuses on the combined experimental and theoretical FT-IR and FT-Raman spectra of 1-carboxy-4-ethoxybenzene (1C4EB), to obtain vibrational frequencies and optimal geometrical parameters by HF and DFT. For 1C4EB, the kind of intramolecular interactions and their stabilization were performed by Natural Bond Orbital analysis. The Nonlinear optical p properties and the conclusive evidence for ICT were also analyzed. The electronic energies and absorption spectra in different mediums were determined. Furthermore, Mulliken charges distribution, molecular electrostatic potential maps, the condensed Fukui function and thermodynamic parameters were calculated. The topological properties and IRI were analyzed with the Multiwfn program. In molecular docking, target proteins 4ULE and 2EEP were used to investigate sugar phosphatase and Prolyl aminopeptidase inhibitor properties. The least binding energy -6.7 kcal/mol is observed for the selected protein 4ULE. The molecular dynamics of the complex between the proteins 4ULE and 2EEP – ligand, binding free energies also calculated by the Poisson-Boltzmann surface area method.

Keywords

• FT-IR
• FT-Raman
• Topological properties
• Molecular docking
• Molecular dynamics