IN SILICO TRIAL APPROACHES BETWEEN PHYTOCHEMICAL COMPOSITION OF VERBENA OFFICINALIS AND LIVER CANCER TARGETS

Q4 Pharmacology, Toxicology and Pharmaceutics Ankara Universitesi Eczacilik Fakultesi Dergisi Pub Date : 2024-07-24 DOI:10.33483/jfpau.1417289
Hatice Akkaya, Aydın Özmaldar
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Abstract

Objective: The abundance of bioactive metabolites in Verbena officinalis explains the biological benefits and folkloric use of the plant. Liver cancer is an extremely heterogeneous malignant disease compared to other defined tumors. To explore the potential therapeutic value of bioactive metabolites in Verbena officinalis, this study aimed to filter secondary metabolites, conduct ADME-Tox assessments, perform drug similarity tests, and analyze with molecular dynamic simulations. The objective was to evaluate how potential drug candidates derived from Verbena officinalis behave in biological systems and assess their potential toxicity risks. Material and Method: Ligands selected from the ADME assay were utilized in in silico molecular docking studies against Glucose-6-phosphate dehydrogenase enzyme in the oxidative part of the pentose phosphate pathway, which is crucial for liver diseases. These studies were conducted using Autodock Vina embedded in Chimera 1.16. Molecular dynamics simulations were performed with the AMBER16. Result and Discussion: When the ADME test results were evaluated, 88 secondary metabolites were identified as ligands. Among all the ligands evaluated against Glucose-6-phosphate dehydrogenase enzyme, which is the key enzyme of the pentose phosphate pathway, quercetin flavonoid was determined to be the most active ligand with a docking score of -8.1 kcal/mol and binding energy of -118.51 kcal/mol. A molecular dynamics simulation performed for 300 nanoseconds confirmed that quercetin can remain stable in its microenvironment. The activity of this metabolite is worthy of further testing in vitro and in vivo as it may highlight a therapeutic modality within the pentose phosphate pathway.
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马鞭草植物化学成分与肝癌靶点之间的硅学试验方法
目的:马鞭草中含有丰富的生物活性代谢物,这说明了马鞭草的生物功效和民间用途。与其他已确定的肿瘤相比,肝癌是一种极其复杂的恶性疾病。为了探索马鞭草中生物活性代谢物的潜在治疗价值,本研究旨在筛选次生代谢物,进行药物代谢毒性评估,进行药物相似性测试,并进行分子动力学模拟分析。目的是评估从马鞭草中提取的潜在候选药物在生物系统中的表现,并评估其潜在的毒性风险。材料和方法:在针对磷酸戊糖途径氧化部分的葡萄糖-6-磷酸脱氢酶(该酶对肝脏疾病至关重要)的分子对接研究中,使用了从 ADME 分析中选出的配体。这些研究是使用嵌入 Chimera 1.16 的 Autodock Vina 进行的。使用 AMBER16 进行了分子动力学模拟:在对 ADME 测试结果进行评估时,88 种次级代谢产物被确定为配体。在针对葡萄糖-6-磷酸脱氢酶(磷酸戊糖途径的关键酶)评估的所有配体中,槲皮素黄酮被确定为最有活性的配体,其对接得分为-8.1 kcal/mol,结合能为-118.51 kcal/mol。进行了 300 纳秒的分子动力学模拟证实,槲皮素能在其微环境中保持稳定。这种代谢物的活性值得在体外和体内进行进一步测试,因为它可能会突出磷酸戊糖途径中的一种治疗模式。
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来源期刊
Ankara Universitesi Eczacilik Fakultesi Dergisi
Ankara Universitesi Eczacilik Fakultesi Dergisi Pharmacology, Toxicology and Pharmaceutics-Pharmaceutical Science
CiteScore
0.80
自引率
0.00%
发文量
70
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