Molecular structure properties, quantum computational, electronic, charge analyses and biological (drug-likeness and docking) studies on anti-inflammatory drug molecule of Balsalazide

Abstract

(E)–5-([4-(2–carboxyethylcarbamoyl) phenyl] diazenyl)-2-hydroxybenzoic acid (Balsalazide) was scrutinized theoretically using quantum computational calculation. FT-IR, UV–vis., and optimized structure data were collected utilizing the DFT approach with the B3LYP functional and 6-311++G(d,p) basis set. The wave number computations and improved molecular geometry were carried out in the gas phase. Utilizing VEDA analysis, the potential energy distribution analysis PED of the title chemical was carried out. Additionally, experiments on chemical reactivity and molecular electrostatic potential (MEP) were carried out. Researchers employed the electron localization function (ELF) to demonstrate electron delocalization in the molecule. Topological and Mulliken charge distribution investigations were other subjects. Intermolecular charge transfer was interpreted using natural bond orbital analysis (NBO). RDG analysis used electron concentration as a basis. To clarify how the electronics-based transmissions in the UV–vis spectral range of several solvents (Gas, Water, DMSO, Ethanol, and Acetone) were determined, DFT analysis was also employed. Maximum wavelength (λ) absorbance and band-gap energy estimates for Balsalazide were calculated for different solvents. The electrophilicity index is used to theoretically explain bioactivity, while molecular docking is used to show how a ligand interacts with a protein. Through molecular docking, the Transcription classified proteins of 2Q1V and 4ME0 are examined. The drug-likeness of the molecule revealed its nature.

Keywords

• DFT
• NBO
• MEP
• HOMO-LUMO
• RDG
• Molecular docking