Spectroscopic studies, quantum chemical investigations, and in silico and in vitro scrutiny of the diuretic drug trichlormethiazide adsorbed onAuNPs

• DOI: 10.1002/jmr.2939
• Publication Date: 2021-12-01T09:00:49Z
• Authors: V. Shyni; D. R. Leenaraj; Reena Ittyachan; G. J. Shyju; Lynnette Joseph; D. Sajan
• Keywords: Docking (animal)

Abstract Experimental and theoretical study was employed to the adsorption of diuretic drug, trichlormethiazide (TCM) molecule on AuNPs (TCMA). The stereoelectronic properties molecular structure most stable conformers TCM TCMA were studied using DFT/B3LYP‐6‐311++G (d, p) together with LANL2DZ methodology. Fourier transform Raman Infrared spectra recorded analyzed. Quantum chemical calculations molecules used evaluate stability molecule, hyper‐conjugative interactions, electron delocalization, binding interactions. calculated experimentally observed vibrational frequencies assigned compared. shifting intensity enhancement CCl 2 band manifests back‐donation conjugation effect, which are result presence nitrogen atom adjoining dichloromethyl groups oxygen in sulfur dioxide group attached among amino chlorophenyl ring, respectively, enhances bioactivity. Anticancer activity examined based docking analysis, it identified that act as good inhibitors against lung cancer. SERS analysis MTT assay confirmed results.