Synthesis, characterization, spectroscopic studies, DFT and molecular docking analysis of N-4, N-4 '-dibutyl-3, 3 '-diaminobenzidine

摘要

N-4, N-4'-dibutyl-3,3'-diaminobenzidine target molecules were fashioned and characterized using analytical (UV, NMR, FT-IR, Mass, and CHNS analysis) methods. Optimized molecular geometry, NMR chemical shift value and vibrational frequencies of the N-4, N-4'-dibutyl-3,3'-diaminobenzidine in the pulverized state were computed using the density functional theory (DFT) B3LYP method with 6-31G(d,p) basis set. The optimized values interpreted and were related to empirical values related literature. In addition to DFT calculations, natural bond orbital investigation (NBO), HOMO and LUMO and NLO possessions were computed at the same level of theory. A synthesized target molecule about 95% yield was achieved using 3, 3'-dinitro-[1, 1'-biphenyl]-4, 4'-diamine as the starting material. Spectroscopic techniques were confirmed the chemical formula of the synthesized compound as C20H30N4. Thus was confirmed also by CHNS analysis. Furthermore, molecular docking was carried out for a study of molecular physicochemical, ADME. The molecular physicochemical analysis revealed 2 violations and ADME analysis exhibited high gastro-intestinal (GI) effect. Docking studies showed the ability of N-4, N-4'-dibutyl-3,3'-diaminobenzidine to dock with all the 7 enzymes/proteins using the patch dock method. (C) 2018 Elsevier B.V. All rights reserved.