Synthesis, spectroscopic, and molecular interaction study of lead(II) complex of DL-alanine using experimental techniques and quantum chemical calculations

The current work focuses on the synthesis and spectroscopic studies of Pb(II) complex of DL-alanine us-ing FTIR, Raman, UV-Vis, 1 H N.M.R., and powder X-ray diffraction techniques. The theoretical analysis is performed by using DFT approach under B3LYP and M06-2X functional with LANL2DZ basis set. The MEP surface is mapped and the HOMO-LUMO gap is determined to reveal the reactivity parameters of the complex. The natural bond orbital analysis is carried out to study the charge delocalization and the stability of the complex. Wiberg bond indices and AIM analysis are performed to probe the nature of the metal-ligand interactions. Furthermore, RDG-NCI analysis based on electron density topology is em-ployed to get more details about the non-covalent interaction happening in the metal complex. The shift in vibrational peaks of the complex is investigated in its free ligand. The attractive NLO application of the complex is illuminated through the first-order hyperpolarizability parameters. The theoretically and experimentally assigned wavenumbers of Pb(DL-alanine)2 complex are found in concurrence with each other. Finally, computational docking is utilized to study the plausible binding modes of Pb(DL-alanine)2 with divalent metal transporter 1 (PDB ID 5F0L) to shed light on the lead elimination mechanism medi-ated by DL-alanine in the lead detoxification process.(c) 2023 Elsevier B.V. All rights reserved.

Automated summary

This study focuses on the synthesis and spectroscopic characterization of a Pb(II) complex with DL-alanine using various techniques. Theoretical analysis and computational simulations were performed to investigate the reactivity, charge delocalization, and metal-ligand interactions of the complex. Experimental results were in agreement with the theoretical assignments. Additionally, computational docking was used to study the binding modes of the complex with a protein involved in lead elimination.