☆ 4.7 Article

Development of CoMFA and CoMSIA models of cytotoxicity data of anti-HIV-1-phenylamino-1H-imidazole derivatives

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2009)

期刊

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

卷 44, 期 6, 页码 2400-2407

出版社

ELSEVIER FRANCE-EDITIONS SCIENTIFIQUES MEDICALES ELSEVIER

DOI: 10.1016/j.ejmech.2008.09.043

关键词

Amino imidazoles; Anti-HIV; Cytotoxicity data; CoMFA and CoMSIA models

类别

Chemistry, Medicinal

资金

All India Council for Technical Education, New Delhi, India

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Protocol

Reagent

摘要

3D-QSAR models of 1-Phenylamino-1H-imidazole derivatives with cytotoxic potential have been developed using CoMFA and CoMSIA. Models were built keeping both 10% and 25% of molecules in test set. The Database and Field-Fit alignments were used for CoMFA model development. The best QSAR model was obtained from CoMFA analysis using Database alignment and employing 25% molecules in the test set (r(pred)(2) of 0.91 and r(m)(2) of 0.652). Database alignment with different fields such as Steric (S), Electrostatic (E). Acceptor (A), Donor (D) and Hydrophobic (H) was employed for CoMSIA model development. The best CoMSIA model was obtained by using the SHE fields and employing 25% molecules in the test set (r(pred)(2) of 0.789 and r(m)(2) of 0.410). (C) 2008 Elsevier Masson SAS. All rights reserved.

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Summary: In this study, a series of novel anti-inflammatory compounds were designed and synthesized based on the natural product pterostilbene skeleton. Among them, compound 8 showed the highest activity and exhibited its effects through inhibition of pro-inflammatory cytokines by blocking the NF-KB/MAPK signaling pathway. Compound 8 also demonstrated a good relieving effect on acute colitis in mice and showed good safety in acute toxicity experiments.

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2024)

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Article Chemistry, Medicinal

Discovery of 4-(N-dithiobenzyl piperazine)-1,8-naphthalimide as a potent multi-target antitumor agent with good efficacy, limited toxicity, and low resistance

Si-Min Liang, Gui-Bin Liang, Hui-Ling Wang, Hong Jiang, Xian-Li Ma, Jian-Hua Wei, Ri-Zhen Huang, Ye Zhang

Summary: A series of novel multi-target antitumor agents were designed, synthesized, and evaluated. Some compounds exhibited significant antitumor activity and one compound showed excellent efficacy, limited toxicity, and low resistance. Further mechanism studies revealed that the compound exerted antitumor effects through multiple pathways.

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2024)

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