Duan, Yongbin’s team published research in Gaodeng Xuexiao Huaxue Xuebao in 38 | CAS: 763120-58-7

Gaodeng Xuexiao Huaxue Xuebao published new progress about 763120-58-7. 763120-58-7 belongs to pyrazoles-derivatives, auxiliary class Pyrazole,Boronic acid and ester,Boronic Acids,Boronic acid and ester, name is 1H-Pyrazole-4-boronic acid, and the molecular formula is C3H5BN2O2, Category: pyrazoles-derivatives.

Duan, Yongbin published the artcileDesign, synthesis and biological evaluation of benzothiazoles as highly potent ROCK inhibitors through molecular docking and free energy calculations, Category: pyrazoles-derivatives, the publication is Gaodeng Xuexiao Huaxue Xuebao (2017), 38(9), 1568-1577, database is CAplus.

Rock has been considered to provide a pharmacol. strategy for preventing and treating multiple sclerosis, pulmonary hypertension, glaucoma, cardiovascular disease, erectile dysfunction and cancer. With 3 previously reported and benzothiazole-based ROCK inhibitors (1-3) as the research targets, the structure-activity relationship (SAR) was preliminary revealed from amino acid level by mol. docking after obtaining the stable ROCK2-ligand complexes in the binding pocket through mol. dynamic simulations. Then MM/GBSA free energy calculations of compounds 1-3 showed that there was good correlation between binding affinity (ΔGbind) and inhibitory activities, and van der Waals interaction (ΔGVDW) contributing to ΔGbind most. And the key amino acids with outstanding contribution for high inhibition were obtained through free energy anal. Finally, 3 series of benzothiazoles (D1-D10) were designed according to the results of mol. docking and free energy calculations In the biol. evaluation, compounds D1-D10 exhibited 2-105 nmol/L IC50 values against ROCK2 and 11-288 nmol/L IC50 values against ROCK1. Compounds D3-D5 exhibited higher metabolic stability than reported compounds 1 and 3 in human liver microsome studies. This work not only gave theor. guidance for the design of highly potent ROCK, but also offered a series of highly active ROCK inhibitors with intellectual property right for fundamental research and application of ROCK.

Gaodeng Xuexiao Huaxue Xuebao published new progress about 763120-58-7. 763120-58-7 belongs to pyrazoles-derivatives, auxiliary class Pyrazole,Boronic acid and ester,Boronic Acids,Boronic acid and ester, name is 1H-Pyrazole-4-boronic acid, and the molecular formula is C3H5BN2O2, Category: pyrazoles-derivatives.

Referemce:
https://en.wikipedia.org/wiki/Pyrazole,
Pyrazoles – an overview | ScienceDirect Topics