316151-90-3Relevant academic research and scientific papers
Synthesis, molecular docking and evaluation of library of 3-mercapto-1,2,4-triazole derivatives as antimicrobial agents
Gaonkar, Santosh L.,Hakkimane, Sushruta S.,Nayak, Swarnagowri,Shetty, Nitinkumar S.,Swapna, B.
, p. 3039 - 3046 (2021/12/14)
Due to the increasing microbial resistance to antibacterial and antifungal drugs, the development of new antimicrobial agents is an urgent priority. In search of newer antimicrobial agents, a series of 4,5-disubstituted-3-mercapto-1,2,4-triazole derivatives were synthesized from aromatic acids and substituted isothiocyanates. The in silico study was performed to study the binding interactions of the synthesized compounds with the active pocket of CYP51. Among the synthesized 3-mercapto-triazole derivatives, compounds 6r, 6s and 6u exhibited promising antimicrobial activity comparable to standard drugs. The results suggested that the structural modification to 3-mercapto-1,2,4-triazole derivatives could lead to promising antimicrobial scaffolds.
Sulfur bridged new metal-free and metallo phthalocyanines carrying 1,2,4-triazole rings and their photophysicochemical properties
?ztürk, Dilek,Bekircan, Olcay,Durmu?, Mahmut,Kantekin, Halit,M?s?r, Gülbin,M?s?r, Mira? Nedim
, (2021/07/21)
The novel metal-free (4) zinc(II) (5) and lead(II) (6) phthalocyanines containing 1,2,4-triazole groups connected to the phthalocyanine ring by S-bridge were synthesized and characterized. For this purpose, the original 2-(4-chlorobenzoyl)-N-(4-fluorophenyl)hydrazinecarbothioamide (1) was synthesized as a result of the reaction of 4-chlorobenzyl hydrazide and 4-fluorophenyl isothiocyanate. It was obtained 5-(4-chlorophenyl)-4-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol (2), which is a new compound by the ring closure reaction of 1. The other original compound 4-[5-(4-chlorophenyl)-4-(4-fluorophenyl)-4H-[1,2,4]triazol-3-yl sulfanyl]-phthalonitrile (3) was synthesized by the nucleophilic aromatic substitution reaction of 4-nitrophthalonitrile and compound 2. Starting from the new phthalonitrile (3), the metal-free (4), zinc(II) (5) and lead(II) (6) phthalocyanines (Pcs) were prepared. Six new compounds were synthesized, and their structures were characterized by elemental analysis and 1H NMR, 13C NMR, FT-IR, MALDI-TOF MS and UV–vis spectral data in this work. The photophysical and photochemical properties of the synthesized phthalocyanines were investigated for determination of their usability as photosensitizers (PS) for photodynamic therapy (PDT) applications.
1,3,4-Thiadiazole derivatives. Synthesis, structure elucidation, and structure-antituberculosis activity relationship investigation
Oru?, El?in E.,Rollas, Sevim,Kandemirli, Fatma,Shvets, Nathaly,Dimoglo, Anatholy S.
, p. 6760 - 6767 (2007/10/03)
A series of 2,5-disubstituted-1,3,4-thiadiazoles were synthesized, the compounds structures were elucidated and screened for the antituberculosis activity against Mycobacterium tuberculosis H37Rv using the BACTEC 460 radiometric system. Among the tested compounds, 2-phenylamino-5-(4-fluorophenyl) -1,3,4-thiadiazole 22 showed the highest inhibitory activity. The relationships between the structures of compounds and their antituberculosis activity were investigated by the Electronic-Topological Method (ETM) and feed forward neural networks (FFNNs) trained with the back-propagation algorithm. As a result of the approach, a system of pharmacophores and anti-pharmacophores has been found that effectively separates compounds of the examination set into groups of active and inactive compounds. The system can be applied to the screening and design of new active compounds possessing skeletons similar to those used in the present study.
