The author of 《2-Mercapto Benzthiazole Coupled Benzyl Triazoles as New COX-2 Inhibitors: Design, Synthesis, Biological Testing and Molecular Modeling Studies》 were Yatam, Satyanarayana; Jadav, Surender Singh; Gundla, Krishna Prasadh; Paidikondala, Kalyani; Ankireddy, Ashok Reddy; Babu, Bathini Nagendra; Ahsan, Mohamed Jawed; Gundla, Rambabu. And the article was published in ChemistrySelect in 2019. Recommanded Product: 4-Cyanobenzyl bromide The author mentioned the following in the article:
A series of 2-mercapto benzothiazole linked with triazoles I (R = 4-tert-butylphenyl, naphthalen-2-yl, 3,4-dichlorolphenyl, etc.) was designed based on our previous exptl. evaluation of benzothiazole allied oxadiazoles and synthesized in two step starting from the 2-mercaptan precursor. The insilico binding mode interpretations in both COX-1/COX-2 was investigated, and their probable binding energies were predicted and ADMET properties were calculated The mol. level interactions of the designed library indicated, the aryl ring united with triazole was occupying as mefenamic acid in COX-2 active site. All the benzothiazoles were evaluated for their COX inhibitory activities as per the standard protocol reported elsewhere. The compounds I (R = 2-chlorophenyl (A), 4-carboxyphenyl and 4-carbamoylphenyl) based benzothiazoles showed the most significant COX-2 inhibitory activity with an IC50 of 4.1, 4.3 and 5.4 μM resp. The time dependant increase in inhibition of inflammation of above COX-2 inhibitors in invivo anti-inflammatory evaluation was noticed. Addnl., I (R = 3-fluorophenyl) expressed the significant DPPH scavenging activity with 80.45 percent inhibition at 100 μM and an IC50 of 27.8 μM. Furthermore, the 50 ns mol. dynamic simulations of (A) to interpret the constant residue interactions that might liable for the COX selectivity were presented. Later, they also have been tested for cancer lines at NCI and the obtained data were provided. In the part of experimental materials, we found many familiar compounds, such as 4-Cyanobenzyl bromide(cas: 17201-43-3Recommanded Product: 4-Cyanobenzyl bromide)
4-Cyanobenzyl bromide(cas: 17201-43-3) is an important intermediate for pharmaceutical production. It can be used for the synthesis of a series of piperidine-linked aromatic diimidazolines, which have been synthesized as conformationally restricted congeners of the anti-Pneumocystis carinii (PCP) drug, Pentamidine.Recommanded Product: 4-Cyanobenzyl bromide
Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts