Vibrational, electronic properties Pharmaceutical study of 4-Carboxy-3-Fluorophenylboronic acid and ability to form its dimer by using Density functional theory

The motive of present article is to attract attention on conformational analysis and electronic features of 4-carboxy-3-fluorophenylboronic acid compound via computational method. To comply this, density functional theory (DFT) in combination with Becke 3-parameter Lee–Yang–Parr (B3LYP) functional was considered to identify possible conformers and hence the ground state conformation. The stability reaction of formation quantum theory of atoms in molecules (QTAIM), natural bond analysis (NBO) and thermodynamical stability of dimerization of 4-carboxy-3-fluorophenylboronic acid is computed by using DFT/6-31G(d, p) method. The Eigen value of highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), and related energy bandgap were computed at B3LYP. In addition to these, thermodynamic properties and nonlinear properties (NLO) are also computed. Study of NLO (nonlinear optical behavior) reveals the nonlinear properties of the title molecule. The UV-Vis spectra of title molecule were calculated by time dependent density functional theory (TDDFT/6-31G(d, p)) on optimized geometry by same level theory. The biological activity of title molecule is computed by PASS online server which predict 4000 types of biological activities, counting pharmacological effects, mechanisms of action, toxic and adverse effects, interaction with metabolic enzymes and transporters, influence on gene expression, etc. The title molecule showed good activity against antineoplastic (0.914), peptidyl transferase inhibitor (0.969), aminoacylase inhibitor (0.960), sugar-phosphatase inhibitor (0.913), ribulose-phosphate 3-epimerase inhibitor (0.896), antiviral (0.862), TP53 expression enhancer (0.860). To determine anti-inflammatory potential, we have performed docking of title molecule with drosophila, which is a muscleblind like splicing regulator 1 (MBNL1) protein, by using Swiss dock online server.