53627-76-2Relevant academic research and scientific papers
Pyrazolo[5,1-c][1,2,4]triazoles: Antimicrobial, Antitumor Activities, and Computational Docking Studies
Farghaly, Thoraya A.,Abdallah, Magda A.,Mahmoud, Huda K.,El-Metwaly, Nashwa,Elaasser, Mahmoud
, p. 2859 - 2866 (2017)
A new series of pyrazolotriazoles 7a–l, 11, and 15a–c derived from the reaction of 3-amino-4-(arylhydrazono)-4,5-dihydropyrazol-5-one 3a,b with various types of hydrazonoyl chlorides 4, 10, 12, and 13 was being synthesized in existence of triethylamine. The spectral data were assured the postulated structures for all compounds. All 7-arylazopyrazolo[5,1-c][1,2,4]triazole derivatives 7a–l, 11, and 15a–c have been evaluated for their antimicrobial and antitumor activities, and the results show that some derivatives have good to mild utility as antitumor and antibacterial operators. Moreover, the computational studies using AutoDock tools 4.2 are confirming the results in biological activity.
Illustration for series of new metal ion complexes extracted from pyrazolone derivative, spectral, thermal, QSAR, DFT/B3LYP, docking and antitumor investigations
Saad, Fawaz A.,El-Metwaly, Nashwa M.,Farghaly, Thoraya A.,Elghalban, Marwa G.,Shah, Reem K.,Al-Hazmi, Gamil A.,Saleh, Karmel A.,Alfaifi, Mohammad Y.
, p. 614 - 627 (2017)
New VO(II), Mn(II), Co(II), Ni(II) and Cu(II) - pyrazolone complexes were isolated and deliberately characterized. The analytical and spectral tools emphasis on the isolation of bi-nuclear complexes except Mn(II) one. Spectral parameters and reduced magnetic moments are the bases for proposing bi-nuclear complexes. Variable coordination nos. are observed with isolated complexes in-between four, five or six coordination around central atoms. TG analysis and kinetic parameters are concerned in study to examine the thermal stability of complexes. Implementing Gaussian09 program to optimize the structural formula for the investigated compounds. Applying DFT/B3LYP method, the frontier energy gapes were calculated and other important theoretical parameters. QSAR calculations proposes a distinguish biological activity for pyrazolone ligand. Molecular docking using Auto Dock tools were utilized to explain the experimental behavior of the organic compound towards the microorganisms through theoretical visualization. The docked complexes of 2YXS, 2CGY and 2JW2 protein receptors for prostate, colon and liver carcinoma were investigated and the complexation energies were calculated. The estimated energies display best expectation for excellence antitumor activity for pyrazolone compound towards variable carcinoma. IC50 calculated represent an excellent priority for Cu(II) complex in overcoming liver and prostate carcinoma cell lines in comparing with reference drug. Moreover, the Mn(II) complex displays high comparative impact also with colon carcinoma.
INVESTIGATION IN THE FIELD OF ARYLHYDRAZONES OF SUBSTITUTED GLYOXYLIC ACID. XXVII. N-ARYLCYANOMALONOTHIOAMIC BENZYLIDENEHYDRAZIDES IN THE JAPP-KLINGEMANN REACTION
Dubenko, R.G.,Gorbenko, E. F.,Pel'kis, P. S.
, p. 1536 - 1543 (2007/10/02)
The reaction of N'-benzylidenecyanoacetohydrazides with aryl isothiocyanates, leading to the formation of N-arylcyanomalonothioamic benzylidenehydrazides, was investigated.The N-arylcyanomalonothioamic benzylidenehydrazides react with arenediazonium salts
