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发现新型百里酚-3,4-二取代噻唑杂合体作为双重 COX-2/5-LOX 抑制剂的证据。

Discovery of new thymol-3,4-disubstituted thiazole hybrids as dual COX-2/5-LOX inhibitors with proof.

机构信息

Pharmaceutical Chemistry Department, Faculty of Pharmacy, Alexandria University, Alexandria, Egypt.

Pharmacy Department, Al-Maarif University College, Ramadi, Anbar, Iraq.

出版信息

J Enzyme Inhib Med Chem. 2024 Dec;39(1):2309171. doi: 10.1080/14756366.2024.2309171. Epub 2024 Jan 30.

DOI:10.1080/14756366.2024.2309171
PMID:38291670
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC10833116/
Abstract

New thymol-3,4-disubstitutedthiazole hybrids were synthesised as dual COX-2/5-LOX inhibitors. Compounds , , , and displayed inhibitory activity against COX-2 (IC= 0.037, 0.042, 0.046, and 0.039 µM nearly equal to celecoxib (IC= 0.045 µM. , , and showed SI (379, 341, and 374, respectively) higher than that of celecoxib (327). - elicited 5-LOX inhibitory activity higher than quercetin. -, -, , and possessed inhibition of formalin induced paw edoema higher than celecoxib. , , , -, and showed gastrointestinal safety profile as celecoxib and diclofenac sodium in the population of fasted rats. Induced fit docking and molecular dynamics simulation predicted good fitting of and without changing the packing and globularity of the apo protein. In conclusion, and achieved the target goal as multitarget inhibitors of inflammation.

摘要

新的百里酚-3,4-二取代噻唑杂合体被合成作为双重 COX-2/5-LOX 抑制剂。化合物,,, 和 对 COX-2 表现出抑制活性（IC=0.037、0.042、0.046 和 0.039µM，几乎与塞来昔布（IC=0.045µM 相当。,, 和 具有比塞来昔布（327）更高的 SI（379、341 和 374）。 对 5-LOX 的抑制活性高于槲皮素。,,, 和 对甲醛诱导的爪肿胀的抑制作用高于塞来昔布。,,, -, 和 在禁食大鼠群体中表现出与塞来昔布和双氯芬酸钠相似的胃肠道安全性。诱导契合对接和分子动力学模拟预测 和 与 apo 蛋白的包装和球形度没有变化，能够很好地结合。总之， 和 作为炎症的多靶点抑制剂实现了目标。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/53f4/10833116/c1a37184ba2c/IENZ_A_2309171_F0021_C.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/53f4/10833116/475e7b64c9bc/IENZ_A_2309171_F0009_C.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/53f4/10833116/c27b0666fe17/IENZ_A_2309171_F0011_C.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/53f4/10833116/fb6318b51ed2/IENZ_A_2309171_F0012_C.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/53f4/10833116/eb9d483f7f04/IENZ_A_2309171_F0014_C.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/53f4/10833116/8ca44119c0d6/IENZ_A_2309171_F0013_C.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/53f4/10833116/f8d0a28a094b/IENZ_A_2309171_F0015_C.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/53f4/10833116/34f53d28546e/IENZ_A_2309171_F0016_C.jpg
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