Design, synthesis and docking-based 3D-QSAR study of novel 2-substituted 2-aminopropane-1,3-diols as potent and selective agonists of sphingosine-1-phosphate 1 (S1P1) receptor

MedChemComm ◽  
2013 ◽  
Vol 4 (9) ◽  
pp. 1267 ◽  
Author(s):  
Yulin Tian ◽  
Jing Jin ◽  
Xiaojian Wang ◽  
Weijuan Han ◽  
Gang Li ◽  
...  
2016 ◽  
Vol 124 ◽  
pp. 820-839 ◽  
Author(s):  
Dhanaraju Mandalapu ◽  
Bhavana Kushwaha ◽  
Sonal Gupta ◽  
Nidhi Singh ◽  
Mahendra Shukla ◽  
...  

2020 ◽  
Vol 44 (46) ◽  
pp. 20071-20082
Author(s):  
Hao-Ran Hu ◽  
An Wang ◽  
Ling-Ling Qiu ◽  
Xiao-Bin Wang ◽  
Min Chen ◽  
...  

Novel pyrrolidine-2,4-dione derivatives were designed based on natural products. Some synthesized compounds showed excellent antifungal activity. Scanning electron microscopy was used to observe mycelium morphology. 3D-QSAR was also studied.


2010 ◽  
Vol 15 (3) ◽  
pp. 665-675 ◽  
Author(s):  
Lili Ou ◽  
Shuang Han ◽  
Wenbo Ding ◽  
Zhe Chen ◽  
Ziqi Ye ◽  
...  
Keyword(s):  
3D Qsar ◽  

ChemMedChem ◽  
2008 ◽  
pp. NA-NA ◽  
Author(s):  
Virginia Roldós ◽  
Sonsoles Martín-Santamaría ◽  
Miguel Julián ◽  
Alfredo Martínez ◽  
Laurence Choulier ◽  
...  

2019 ◽  
Vol 43 (7) ◽  
pp. 3000-3010 ◽  
Author(s):  
Wei-Jie Si ◽  
Xiao-Bin Wang ◽  
Min Chen ◽  
Meng-Qi Wang ◽  
Ai-Min Lu ◽  
...  

The synthesized pyrazole carboxamide and niacinamide derivatives containing a benzimidazole moiety showed effective inhibition of the fungus B. cinereal growth. The 3D-QSAR model was built and revealed fine predictive ability.


Biology ◽  
2021 ◽  
Vol 10 (11) ◽  
pp. 1145
Author(s):  
Yin Luo ◽  
Yushun Yang ◽  
Wenguang Hou ◽  
Jie Fu

Cyanobacteria bloom caused by water eutrophication has threatened human health and become a global environmental problem. To develop green algicides with strong specificity and high efficiency, three series of ester and amide derivatives from parent allelochemicals of caffeic acid (CA), cinnamic acid (CIA), and 3-hydroxyl-2-naphthoic acid (HNA) were designed and synthesized. Their inhibitory effects on the growth of five harmful cyanobacterial species, Microcystis aeruginosa (M. aeruginosa), Microcystis wesenbergii (M. wesenbergii), Microcystis flos-aquae (M. flos-aquae), Aphanizomenon flos-aquae (Ap. flos-aquae), and Anabaena flos-aquae (An. flos-aquae), were evaluated. The results revealed that CIA esters synthesized by cinnamic acid and fatty alcohols showed the best inhibition effect, with EC50 values ranging from 0.63 to >100 µM. Moreover, some CIA esters exhibited a good selectivity in inhibiting cyanobacteria. For example, the inhibitory activity of naphthalen-2-yl cinnamate was much stronger on Ap. flos-aquae (EC50 = 0.63 µM) than other species (EC50 > 10 µM). Three-dimensional quantitative structure–activity relationship (3D-QSAR) analysis was performed and the results showed that the steric hindrance of the compounds influenced the algicidal activity. Further mechanism study found that the inhibition of CIA esters on the growth of M. aeruginosa might be related to the accumulation of malondialdehyde (MDA).


2017 ◽  
Vol 17 (4) ◽  
pp. 566-575 ◽  
Author(s):  
Weimin Ding ◽  
Sheng Zhang ◽  
Meixuan Zhu ◽  
Shaoming Wang ◽  
Tao Xu ◽  
...  
Keyword(s):  
3D Qsar ◽  

2010 ◽  
Vol 21 (12) ◽  
pp. 1596-1607 ◽  
Author(s):  
Hai-Feng Chen ◽  
Jiu-Hong Kang ◽  
Qiang Li ◽  
Bao-Shan Zeng ◽  
Xiao-Jun Yao ◽  
...  

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