Unveiling Pharmacological Mechanisms of Bombyx mori (Abresham), a Traditional Arabic Unani Medicine for Ischemic Heart Disease: An Integrative Molecular Simulation Study.

IF 4.9 3区 医学 Q1 PHARMACOLOGY & PHARMACY
Doni Dermawan, Nasser Alotaiq
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引用次数: 0

Abstract

Background: Ischemic heart disease (IHD), a leading cause of cardiovascular morbidity and mortality, continues to challenge modern medicine. Bombyx mori (Abresham), a traditional ingredient in Unani medicine, has shown promise in cardiovascular health, but its molecular mechanisms remain poorly understood. Methods: To explore the therapeutic potential of Bombyx mori for IHD, an integrative molecular simulation approach was applied. Network pharmacology was employed to identify the most favorable target receptor for the disease. Molecular docking simulations evaluated the binding affinities of chemical and protein-based compounds from Bombyx mori to the selected receptor. Molecular dynamics (MD) simulations confirmed the stability of these interactions under physiological conditions. Pharmacophore modeling identified key structural features critical for bioactivity, while in silico toxicity assessments evaluated the safety profiles of the compounds. Results: Key bioactive compounds from Bombyx mori, including Menaquinone-7, Quercetin, and Behenic acid, showed strong interactions with the target receptor, ACE2. The MD-based MM/PBSA calculations revealed the binding free energy values of Menaquinone-7 (-35.12 kcal/mol), Quercetin (-29.38 kcal/mol), and Behenic acid (-27.76 kcal/mol), confirming their strong binding affinity. Protein-based compounds, such as Chorion class high-cysteine HCB protein 13 (-212.43 kcal/mol), Bombyxin A-5 (-209.36 kcal/mol), and FMRFamide-related peptides (-198.93 kcal/mol), also displayed promising binding affinities. In silico toxicity assessments revealed favorable safety profiles for most compounds. Conclusions: This study positions Bombyx mori as a promising source of therapeutic agents for IHD. Future work should focus on experimental validation of these computational findings through in vitro and in vivo studies.

揭示家蚕(Abresham)的药理机制,阿拉伯传统的Unani药物缺血性心脏病:一个综合分子模拟研究。
背景:缺血性心脏病(IHD)是心血管疾病发病率和死亡率的主要原因,持续挑战着现代医学。家蚕(Abresham)是Unani药物中的一种传统成分,已显示出对心血管健康的希望,但其分子机制仍知之甚少。方法:采用综合分子模拟方法,探讨家蚕对IHD的治疗潜力。网络药理学被用来确定最有利的靶受体的疾病。分子对接模拟评估了家蚕与选定受体的化学和蛋白质基化合物的结合亲和力。分子动力学(MD)模拟证实了这些相互作用在生理条件下的稳定性。药效团模型确定了对生物活性至关重要的关键结构特征,而在硅毒性评估中评估了化合物的安全性。结果:家蚕的主要生物活性化合物,包括甲基萘醌-7、槲皮素和白原酸,与靶受体ACE2有很强的相互作用。基于md的MM/PBSA计算结果显示,甲基萘醌-7、槲皮素和白原酸的结合自由能分别为-35.12 kcal/mol、-29.38 kcal/mol和-27.76 kcal/mol,表明它们具有较强的结合亲和力。基于蛋白质的化合物,如Chorion类高半胱氨酸HCB蛋白13 (-212.43 kcal/mol), Bombyxin A-5 (-209.36 kcal/mol)和fmrfamily相关肽(-198.93 kcal/mol)也显示出有希望的结合亲和力。在硅毒性评估显示有利的安全概况,大多数化合物。结论:本研究定位家蚕作为IHD治疗药物的一个有前景的来源。未来的工作应侧重于通过体外和体内研究对这些计算结果进行实验验证。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Pharmaceutics
Pharmaceutics Pharmacology, Toxicology and Pharmaceutics-Pharmaceutical Science
CiteScore
7.90
自引率
11.10%
发文量
2379
审稿时长
16.41 days
期刊介绍: Pharmaceutics (ISSN 1999-4923) is an open access journal which provides an advanced forum for the science and technology of pharmaceutics and biopharmaceutics. It publishes reviews, regular research papers, communications,  and short notes. Covered topics include pharmacokinetics, toxicokinetics, pharmacodynamics, pharmacogenetics and pharmacogenomics, and pharmaceutical formulation. Our aim is to encourage scientists to publish their experimental and theoretical details in as much detail as possible. There is no restriction on the length of the papers. The full experimental details must be provided so that the results can be reproduced.
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