Salman Haya Ayyal, Yaakop Amira Suriaty, Aladaileh Saleem, Mustafa Morad, Gharaibeh Mohammed, Kahar Ummirul Mukminin
School of Biological Sciences, Universiti Sains Malaysia, 11800, Penang, Malaysia.
Department of Pharmacy Practice, College of Pharmacy, University of Hafr Al Batin, Hafr Al Batin, Saudi Arabia.
Heliyon. 2022 Dec 30;9(1):e12730. doi: 10.1016/j.heliyon.2022.e12730. eCollection 2023 Jan.
Inflammation is a physiological reaction of the immune system required to remove the presence of pathogenic germs. Many herbal-derived extracts and phytoconstituents show anti-inflammatory effects. Among these natural phytoconstituents is (), which shows pepsin enzyme inhibitory, antibacterial, and antioxidant activities. In this work, molecular docking study is conducted on five major human anti-inflammatory cytokines receptors (IL-6, hybrid TLR4, TNF-α, IL-1β, and extracted TLR4) to explore the molecular recognition process and complex ligand-receptor interactions of phytoconstituents. Human TLR4 receptor has been computationally extracted, for the first time, from the hybrid TLR4 human and VLRB inshore hagfish. Among phytoconstituents, only β-Sitosterol and Androstan-3-one have better LBE (Lowest Binding Energy) scores with inhibition constant ( ) values than those of other tested compounds. The β-Sitosterol and Androstan-3-one results indicate that these compounds could be efficient inhibitors of inflammation and reduce the oxidative stress by interfering with the activity of the five studied proteins.
炎症是免疫系统清除致病微生物所需的一种生理反应。许多草本植物提取物和植物成分具有抗炎作用。这些天然植物成分中有一种（此处原文括号内缺失内容），它具有胃蛋白酶抑制、抗菌和抗氧化活性。在这项工作中，对五种主要的人类抗炎细胞因子受体（IL - 6、杂交TLR4、TNF - α、IL - 1β和提取的TLR4）进行了分子对接研究，以探索植物成分的分子识别过程以及配体 - 受体的复杂相互作用。人类TLR4受体首次从杂交的人类TLR4和圆口纲七鳃鳗的VLRB中通过计算提取出来。在植物成分中，只有β - 谷甾醇和雄甾 - 3 - 酮具有比其他测试化合物更好的最低结合能（LBE）分数和抑制常数（此处原文缺失抑制常数的具体表示符号及说明）值。β - 谷甾醇和雄甾 - 3 - 酮的结果表明，这些化合物可能是有效的炎症抑制剂，并通过干扰五种研究蛋白的活性来降低氧化应激。
