3d qsar
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2022 ◽  
Vol 1249 ◽  
pp. 131603
Author(s):  
Xiao Ding ◽  
Dongwei Kang ◽  
Lin Sun ◽  
Peng Zhan ◽  
Xinyong Liu
Keyword(s):  
3D Qsar ◽  

Molecules ◽  
2022 ◽  
Vol 27 (2) ◽  
pp. 387
Author(s):  
Xiangcong Wang ◽  
Moxuan Zhang ◽  
Ranran Zhu ◽  
Zhongshan Wu ◽  
Fanhong Wu ◽  
...  

PI3Kα is one of the potential targets for novel anticancer drugs. In this study, a series of 2-difluoromethylbenzimidazole derivatives were studied based on the combination of molecular modeling techniques 3D-QSAR, molecular docking, and molecular dynamics. The results showed that the best comparative molecular field analysis (CoMFA) model had q2 = 0.797 and r2 = 0.996 and the best comparative molecular similarity indices analysis (CoMSIA) model had q2 = 0.567 and r2 = 0.960. It was indicated that these 3D-QSAR models have good verification and excellent prediction capabilities. The binding mode of the compound 29 and 4YKN was explored using molecular docking and a molecular dynamics simulation. Ultimately, five new PI3Kα inhibitors were designed and screened by these models. Then, two of them (86, 87) were selected to be synthesized and biologically evaluated, with a satisfying result (22.8 nM for 86 and 33.6 nM for 87).


Author(s):  
Yan-ni Chen ◽  
Jie Qian ◽  
Rui Liang ◽  
Wen-bin Zeng ◽  
Jie Dong ◽  
...  

2022 ◽  
Author(s):  
Mohammed CHALKHA ◽  
Mohamed Akhazzane ◽  
Fatima Zahrae Moussaid ◽  
Ossama Daoui ◽  
Asmae Nakkabi ◽  
...  

In this work, we report the synthesis of some new pyrazole derivatives via an efficient and practical procedure. The structures of the obtained compounds were established using different spectroscopic techniques...


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