Department of Chemistry, Faculty of Sciences, Abou Bekr Belkaïd University, Tlemcen 13000, P.O. Box 119, Algeria.
Laboratory of Natural and Bioactive Substances (LASNABIO), Department of Chemistry, Faculty of Sciences, Abou Bekr Belkaïd University, Tlemcen 13000, P.O. Box 119, Algeria.
Curr Drug Discov Technol. 2024;21(1):e101023221938. doi: 10.2174/0115701638261541230922095853.
The aim of this study is to use modeling methods to estimate the antiviral activity of natural molecules extracted from for the treatment of variola which is a zoonotic disease posing a growing threat to human survival. The recent spread of variola in nonendemic countries and the possibility of its use as a bioterrorism weapon have made it a global threat once again. Therefore, the search for new antiviral therapies with reduced side effects is necessary.
In this study, we examined the interactions between polyphenolic compounds from , a plant known for its antiviral activity, and two enzymes involved in variola treatment, VarTMPK and HssTMPK, using molecular docking.
The obtained docking scores showed that among the 152 selected polyphenolic compounds; many ligands had high inhibitory potential according to the energy affinity. By considering Lipinski's rules, we found that Liquiritin and Olivil molecules are the best candidates to be developed into drugs that inhibit VarTMPK because of their high obtained scores compared to reference ligands, and zero violations of Lipinski's rules. We also found that ginkgolic acids have good affinities with HssTMPK and acceptable physicochemical properties to be developed into drugs administered orally.
Based on the obtained scores and Lipinski's rules, Liquiritin, Olivil, and ginkgolic acids molecules showed interesting results for both studied enzymes, indicating the existence of promising and moderate activity of these polyphenols for the treatment of variola and for possible multi-targeting. Liquiritin has been shown to exhibit anti-inflammatory effects on various inflammation- related diseases such as skin injury, hepatic inflammatory injury, and rheumatoid arthritis. Olivil has been shown to have antioxidant activity. Olivil derivatives have also been studied for their potential use as anticancer agents. Ginkgolic acids have been shown to have antimicrobial and antifungal properties. However, ginkgolic acids are also known to cause allergic reactions in some people. Therefore, future studies should consider these results and explore the potential of these compounds as antiviral agents. Further experimental studies and are required to validate and scale up these findings.
本研究旨在使用建模方法来评估从 中提取的天然分子的抗病毒活性，以治疗正痘病毒，这种人畜共患病对人类生存构成日益严重的威胁。最近在非流行国家出现正痘病毒以及将其用作生物恐怖主义武器的可能性，使它再次成为全球威胁。因此，有必要寻找副作用更小的新抗病毒疗法。
在这项研究中，我们使用分子对接研究了具有抗病毒活性的植物 中的多酚化合物与两种正痘病毒治疗酶（VarTMPK 和 HssTMPK）之间的相互作用。
得到的对接得分表明，在所选择的 152 种多酚化合物中；许多配体根据能量亲和力具有高抑制潜力。考虑到 Lipinski 规则，我们发现 Liquiritin 和 Olivil 分子是最有希望开发成抑制 VarTMPK 的药物的候选物，因为它们的得分比参考配体高，而且没有违反 Lipinski 规则。我们还发现，银杏酸与 HssTMPK 具有良好的亲和力，并且具有可口服给药的可接受的物理化学性质。
基于所得分数和 Lipinski 规则，Liquiritin、Olivil 和银杏酸分子对两种研究酶都显示出有趣的结果，表明这些多酚类化合物具有治疗正痘病毒的潜在活性和适中的多靶点活性。Liquiritin 已被证明对各种与炎症相关的疾病（如皮肤损伤、肝炎症损伤和类风湿关节炎）具有抗炎作用。Olivil 具有抗氧化活性。Olivil 衍生物也被研究用于潜在的抗癌用途。银杏酸具有抗菌和抗真菌特性。然而，银杏酸也已知会引起一些人的过敏反应。因此，未来的研究应该考虑这些结果，并探索这些化合物作为抗病毒剂的潜力。需要进一步的实验研究 和 来验证和扩大这些发现。
