Intermolecular interaction study of Ag-amino acid biomolecular complex using vibrational spectroscopic techniques and density functional theory method

Abstract

Nowadays, people are more healthy skin conscious which leads to a healthy and beneficial lifestyle. There are different skin products in the market and many are coming up according to consumer demand. In the present study, we have chosen three molecules D-Proline, TCA and Ag metal that are very much beneficial for the skin and synthesize their biomolecular complex. The study of their biomolecular complex at the atomic level shall help to produce potential drugs having high efficacy and fewer side effects. The present paper emphasizes the interaction study of silver (Ag) metal ions with amino acid D-Proline and the solute-solvent mixture of D-Proline and Trichloroacetic acid (TCA) under the Raman, FTIR and UV-Vis experimental techniques. The favourable binding sites of D-Proline, (D-Proline)Ag, (D-Proline)Ag2, D-Proline-TCA, (D-Proline-TCA)Ag and (D-Proline-TCA)Ag2 complexes are studied using the B3LYP method with a LANL2DZ basis set. The study includes electronic and molecular behaviour examined under MEP surface study, frontier molecular orbital analysis, NBO analysis, and AIM analysis to investigate the type of interactions between the metal and the ligand. The IEFPCM solvation model is undertaken to execute the UV-Vis simulation using methanol as solvent. BSSE method is carried out to provide an appropriate interacting environment. The complexes' drug-likeness properties and bioactivity score are studied to understand their bioactivity and pharmacokinetics. The Autodock tool is implemented to execute the molecular docking study of the complexes with the preferable binding sites of 1QCY collagen receptor.