An article Triazole based azo molecules as potential antibacterial agents: Synthesis, characterization, DFT, ADME and molecular docking studies WOS:000529345400014 published article about DISAZO DYES; SPECTROSCOPIC PROPERTIES; ABSORPTION; DESIGN; DRUG; 1,2,3-TRIAZOLE; APPROXIMATION; ANTIFUNGAL; MOIETIES; PYRAZOLE in [Gokalp, Merve; Dede, Bulent; Tilki, Tahir] Suleyman Demirel Univ, Fac Sci & Arts, Dept Chem, TR-32260 Isparta, Turkey; [Atay, Cigdem Karabacak] Mehmet Akif Ersoy Univ, Fac Educ, Dept Basic Educ, TR-15030 Burdur, Turkey in 2020.0, Cited 40.0. COA of Formula: C5H8N2. The Name is 3,5-Dimethyl-1H-pyrazole. Through research, I have a further understanding and discovery of 67-51-6
In this study, three triazole based azo molecules [3-amino-4-[1H-1,2,4-triazole-3-yldiazenyl]-1H-pyrazole-5-ol (1), 3-[(3,5-dimethyl-1H-pyrazole-4-yl)diazenyl]-1H-1,2,4-triazole (2) and 4-[1H-1,2,4triazole-3yldiazenyl]benzene-1,3-diol (3)] were, synthesized and characterized by using 1H NMR, FTIR, UV-vis and mass spectra. The molecular structure, vibrational spectroscopic data, electronic transition absorption wavelengths, HOMOs and LUMOs analyses, molecular electrostatic potential (MEP) and potential energy surface (PES) diagrams were calculated by using DFT/B3LYP method with 6-311G(d,p) basis set. NMR chemical shift calculations were performed by using the gauge-invariant atomic orbital (GIAO) method. The spectroscopic results obtained from quantum chemical calculations of the 1, 2 and 3 molecules were in good agreement with the experimental data. Antibacterial activities of the 1, 2 and 3 were investigated against four different bacterial cultures. Although 1 molecule did not show very good antibacterial activity, 2 and 3 showed good activity against Staphylococcus aureus at a MIC of 250 and 62.5 mg/mL, respectively. Druglikeness and some of the pharmacokinetic properties of the 1, 2 and 3 were also examined. In addition, molecular docking studies were performed to investigate the antibacterial properties of synthesized compounds by in silico method. For this purpose, beta-ketoacyl-acyl carrier protein (ACP) synthase III (KAS III) and lipoteichoic acid synthase (LtaS) inhibitory properties of 1, 2 and 3 molecules were investigated. Although all of the synthesized compounds showed antibacterial properties according to the results of the molecular docking studies, the best results were obtained by the compound 3 which interacts with both KAS III and LtaS with binding energy of -7.17 and -7.53 kcal/mol, respectively. (C) 2020 Elsevier B.V. All rights reserved.
COA of Formula: C5H8N2. About 3,5-Dimethyl-1H-pyrazole, If you have any questions, you can contact Gokalp, M; Dede, B; Tilki, T; Atay, CK or concate me.
Reference:
Pyrazole – Wikipedia,
,Pyrazoles – an overview | ScienceDirect Topics