▎ 摘　　要

Three triazole derivatives, 2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile (anastrozole) (TR1), 3-amino-1-benzyl-5-phenyl-1H-1,2,4-triazole (TR2) and 5-amino-1-benzyl-3-phenyl-1H-1,2,4-triazole (TR3) were analyzed for the structural, nonlinear optical, electronic and biological properties. The functional nature of the compounds were analyzed using vibrational spectra and was compared with the scaled, simulated spectra obtained using DFT with diffused orbitals. Relaxed potential energy scan predicts the stable conformers. Frontier molecular orbital was found and used to generate some important data pertaining to the reactivity and stability of the molecule. Time dependent DFT was used to model the excitation and de -excitation dynamics of these molecules and to predict the use of these molecules as effective photo sensitizer in DSSC. This work further discusses in detail, NBO study for intra molecular interactions, MEP for reactivity preferences and hyperpolarizability calculations for predicting the optical properties. Further molecular docking studies were conducted for the compounds with CYP2C9 inhibitor (PDBID: 4NZ2), cytochrome P450 inhibitor (4D75), tyrosine -protein kinase JAK2 (4YTC), estragen synthase (4GL5) to predict their utility as potential. The compounds were found to interact with graphene monolayer results shows that there is enhancement in various physico-chemical descriptors and surface enhanced Raman spectra (SERS). (c) 2020 Elsevier B.V. All rights reserved.