Spectroscopic, quantum chemical, molecular docking and molecular dynamics investigations of hydroxylic indole-3-pyruvic acid: a potent candidate for nonlinear optical applications and Alzheimer's drug. Issue 21 (5th December 2022)

• Record Type: Journal Article
• Authors: Koyambo-Konzapa, Stève-Jonathan; Mbesse Kongbonga, Gilbert Yvon; R, Premkumar; Ramlina Vamhindi, Berthelot Saïd Duvalier; Nsangou, Mama; Franklin Benial, A. Milton
• Is Part Of: Journal of biomolecular structure & dynamics. Volume 40:Issue 21(2022)
• Page Start: 10651
• Page End: 10664
• Publication Date: 2022-12-05
• Subjects: Hydroxylic indole-3-pyruvic acid -- DFT calculations -- nonlinear optical analysis -- molecular docking -- molecular dynamics -- Alzheimer's disease; Biomolecules -- Periodicals; Molecular structure -- Periodicals; Molecular Biology -- Periodicals; Biomechanics -- Periodicals; 572
• DOI: 10.1080/07391102.2021.1947380
• Languages: English
• ISSNs: 0739-1102

Abstract

Abstract: In this paper, a complete theoretical investigation of hydroxylic indole-3-pyruvic acid (HIPyA) molecule was performed using the DFT quantum chemical, molecular docking and molecular dynamics calculations. The conformational analysis of HIPyA molecule was carried out using density functional theory quantum chemical calculations. The most stable structure of the studied molecule was predicted by means of DFT/B3LYP method with cc-pVTZ basis set. The simulated vibrational frequencies were assigned and proved to be in agreement with the available experimental FT-IR data. The effects of gas phase and solvents on UV-visible spectra of HIPyA molecule were simulated using TD-DFT/B3LYP method with cc-pVTZ basis set. The analysis of the density of states spectrum validates the frontier molecular orbitals results, which reveals the charge transfer interaction in HIPyA molecule. The molecular electrostatic potential surface confirms the electrophilic and nucleophilic reactive sites of the studied molecule. The natural bond orbital analysis evidences the bioactivity of the studied molecule. The obtained first order hyperpolarizability value is 33.596 times greater than urea, which confirms the nonlinear optical activity of HIPyA molecule. The molecular docking analysis reveals that the studied molecule under interest can act as a potent inhibitor against the amyloid β-protein (Aβ) enzyme, which causes the Alzheimer's disease. The molecular dynamics analysis confirms the reliability of the docking results. Communicated by Ramaswamy H. Sarma