Integrating ADMET, enrichment analysis, and molecular docking approach to elucidate the mechanism of Artemisia herba alba for the treatment of inflammatory bowel disease-associated arthritis.

IF 2.3 4区 医学 Q3 ENVIRONMENTAL SCIENCES Journal of Toxicology and Environmental Health-Part A-Current Issues Pub Date : 2024-10-17 Epub Date: 2024-07-19 DOI:10.1080/15287394.2024.2379856
Hicham Wahnou, Fouzia Hmimid, Ahmed Errami, Imane Nait Irahal, Youness Limami, Mounia Oudghiri
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Abstract

Inflammatory Bowel Disease-Associated Arthritis (IBD-associated arthritis) poses a significant challenge, intertwining the complexities of both inflammatory bowel disease (IBD) and arthritis, significantly compromising patient quality of life. While existing medications offer relief, these drugs often initiate adverse effects, necessitating the requirement for safer therapeutic alternatives. Artemisia herba-alba, a traditional medicinal plant known for its anti-inflammatory properties, emerges as a potential candidate. Our computational study focused on examining 20 bioactive compounds derived from A. herba-alba for potential treatment of IBD-associated arthritis. These compounds detected in A. herba-alba include camphor, alpha-thujone, eucalyptol, cis-chrysanthenyl acetate, vicenin-2, 4,5-di-O-caffeoylquinic acid, chlorogenic acid, hispidulin, isoschaftoside, isovitexin, patuletin-3-glucoside, vanillic acid, rutin, schaftoside, lopinavir, nelfinavir, quercetin, artemisinin, gallic acid, and cinnamic acid. Following rigorous analysis encompassing pharmacokinetics, toxicity profiles, and therapeutic targets, compounds with favorable, beneficial characteristics were identified. In addition, comparative analysis with disease-gene associations demonstrated the interconnectedness of inflammatory pathways across diseases. Molecular docking studies provided mechanistic insights indicating this natural plant components potential to modulate critical inflammatory pathways. Overall, our findings indicate that A. herba-alba-derived compounds may be considered as therapeutic agents for IBD-associated arthritis, warranting further experimental validation and clinical exploration.

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整合 ADMET、富集分析和分子对接方法,阐明白蒿治疗炎症性肠病相关关节炎的机制。
炎症性肠病相关关节炎(IBD 相关关节炎)是一项重大挑战,它将炎症性肠病 (IBD) 和关节炎的复杂性交织在一起,严重影响了患者的生活质量。虽然现有药物可以缓解症状,但这些药物往往会引发不良反应,因此需要更安全的替代治疗药物。青蒿是一种传统的药用植物,以其抗炎特性而闻名,是一种潜在的候选药物。我们的计算研究重点考察了从青蒿中提取的 20 种生物活性化合物,这些化合物具有治疗 IBD 相关关节炎的潜力。在 A. herba-alba 中检测到的这些化合物包括herba-alba中检测到的这些化合物包括樟脑、α-thujone、桉叶油醇、顺式-菊苯乙酸酯、vicenin-2、4,5-di-O-caffeoylquinic acid、绿原酸、hispidulin、isoschaftoside、isovitexin、patuletin-3-glucoside、香草酸、芦丁、schaftoside、洛匹那韦、奈非那韦、槲皮素、青蒿素、没食子酸和肉桂酸。经过包括药代动力学、毒性特征和治疗目标在内的严格分析,确定了具有有利和有益特征的化合物。此外,与疾病基因关联的比较分析表明,各种疾病的炎症通路是相互关联的。分子对接研究提供了机理见解,表明这种天然植物成分具有调节关键炎症通路的潜力。总之,我们的研究结果表明,A. herba-alba 衍生化合物可被视为治疗 IBD 相关关节炎的药物,值得进一步的实验验证和临床探索。
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来源期刊
CiteScore
5.20
自引率
19.20%
发文量
46
审稿时长
8-16 weeks
期刊介绍: The Journal of Toxicology and Environmental Health, Part A , Current Issues is an authoritative journal that features strictly refereed original research in the field of environmental sciences, public and occupational health, and toxicology.
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