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乳香中的二萜类化合物和三萜类化合物是出色的抗银屑病药物:一种研究方法。

Diterpenoids and Triterpenoids From Frankincense Are Excellent Anti-psoriatic Agents: An Approach.

作者信息

Halim Sobia Ahsan, Khan Ajmal, Csuk Rene, Al-Rawahi Ahmed, Al-Harrasi Ahmed

机构信息

Natural and Medical Sciences Research Center, University of Nizwa, Nizwa, Oman.

Organic Chemistry, Martin-Luther University Halle-Wittenberg, Halle (Saale), Germany.

出版信息

Front Chem. 2020 Jun 25;8:486. doi: 10.3389/fchem.2020.00486. eCollection 2020.

Abstract

Psoriasis is a chronic autoimmune disease that affects 2-3% of the global population and requires an effective treatment. Frankincense has been long known for its potent anti-inflammatory activities. In this study, a structural bioinformatics approach was used to evaluate the efficacy of individual active components of frankincense, macrocyclic diterpenoid derivatives (-), and boswellic acids (-) in the treatment of psoriasis. Initially, major druggable targets of psoriasis were identified. Subsequently, structure-based screening was employed by using three different docking algorithms and scoring functions (MOE, AutoDock Vina, and MVD) for the target fishing of compounds against 18 possible targets of psoriasis. Janus Kinase 1, 2, 3 (JAK 1/2/3), eNOS, iNOS, interleukin-17 (IL-17), and Tumor necrosis factor-α (TNF-α) were identified as the preferred molecular targets for these compounds. This computational analysis reflects that frankincense diterpenoids and triterpenoids can serve as excellent anti-psoriatic agents by targeting major cytokines (TNF-α, IL-17, IL-13, IL-23, and IL-36γ,) exacerbated in psoriasis, and inflammatory pathways particularly JAK1/2/3, eNOS, iNOS, MAPK2, and IFNγ. The results were compared with the reported experimental findings which correlates well with our verdicts.

摘要

银屑病是一种慢性自身免疫性疾病,影响全球2%-3%的人口,需要有效的治疗方法。乳香长期以来因其强大的抗炎活性而闻名。在本研究中,采用结构生物信息学方法评估乳香的各个活性成分、大环二萜衍生物(-)和乳香酸(-)在治疗银屑病方面的功效。首先,确定了银屑病的主要可成药靶点。随后,通过使用三种不同的对接算法和评分函数(MOE、AutoDock Vina和MVD)进行基于结构的筛选,以针对银屑病的18个可能靶点寻找化合物。Janus激酶1、2、3(JAK 1/2/3)、内皮型一氧化氮合酶(eNOS)、诱导型一氧化氮合酶(iNOS)、白细胞介素-17(IL-17)和肿瘤坏死因子-α(TNF-α)被确定为这些化合物的首选分子靶点。该计算分析表明,乳香二萜类化合物和三萜类化合物可通过靶向银屑病中加剧的主要细胞因子(TNF-α、IL-17、IL-13、IL-23和IL-36γ)以及炎症途径,特别是JAK1/2/3、eNOS、iNOS、MAPK2和IFNγ,作为出色的抗银屑病药物。将结果与已报道的实验结果进行比较,两者与我们的结论相关性良好。

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