银银酮利尿性能评价及分子对接研究

Q3 Pharmacology, Toxicology and Pharmaceutics Jordan Journal of Pharmaceutical Sciences Pub Date : 2023-09-23 DOI:10.35516/jjps.v16i3.430
Pabitra Kumar Sardar, Hiron Saraj Devnath, Nripendra Nath Biswas, Bishwajit Bokshi, Samir Kumar Sadhu
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引用次数: 0

摘要

背景:墨西哥银荷酮(A. mexicana)传统上用于治疗高血压、泌尿系统问题和便秘。在本研究中,我们评估了墨西哥金针叶乙醇粗提物的利尿活性。方法:采用标准试剂和常用方法进行植物化学试验。采用小鼠模型代谢笼进行利尿试验,以速尿(5 mg/kg)为标准药。在PyRx中使用Autodock Vina 4.2进行分子对接。为了评估对接过程中形成的蛋白质-配体复合物的稳定性,我们对β-amyrin-6PZT蛋白复合物和速尿- 6pzt蛋白复合物进行了分子动力学(MD)模拟。计算了所有蛋白质配体复合物的各种参数,包括RMSD、RMSF、Rg、SASA和氢键。结果:植物化学筛选显示,粗提物中含有生物碱、黄酮类、糖苷类、甾体、萜类、皂苷和单宁。粗提物表现出显著的(p <0.05)利尿活性与对照组比较。此外,我们检测了用粗提取物处理过的小鼠尿液中电解质(Na+, K+和Cl-)的存在。在分子对接研究中,在研究的18种化合物中,β-amyrin表现出优越的利尿潜能。分子动力学模拟结果表明,β-amyrin-6PZT蛋白复合物具有良好的稳定性,可与参比药物速尿相媲美。结论:墨合欢粗提物具有明显的利尿作用,可用于水肿的治疗。分子对接和分子动力学模拟的结果表明,在开发新药方面有进一步研究的潜力。
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Evaluation of Diuretic Property of Argemone mexicana along with Molecular Docking Study
Background: Argemone mexicana L. (A. mexicana) has traditionally been used to treat hypertension, urinary issues, and constipation. In this study, we assessed the diuretic activity of the ethanolic crude extract of A. mexicana. Methods: Phytochemical tests were conducted using standard reagents and methods widely accepted in the field. The diuretic test was performed in metabolic cages using a mouse model, with furosemide (5 mg/kg) as the standard drug. Molecular docking was carried out in PyRx using Autodock Vina 4.2. To assess the stability of the protein-ligand complexes formed during docking, we conducted molecular dynamics (MD) simulations for the β-amyrin-6PZT protein complex and the furosemide-6PZT protein complex. Various parameters, including RMSD, RMSF, Rg, SASA, and hydrogen bonds, were calculated for all protein-ligand complexes. Results: Phytochemical screening revealed the presence of alkaloids, flavonoids, glycosides, steroids, terpenoids, saponins, and tannins in the crude extract. The crude extract exhibited significant (p < 0.05) diuretic activity compared to the control group. Furthermore, we detected the presence of electrolytes (Na+, K+, and Cl-) in the urine of mice treated with the crude extract. In the molecular docking study, among the eighteen compounds studied, β-amyrin displayed superior diuretic potential. The results of the molecular dynamics simulation for the β-amyrin-6PZT protein complex indicated good stability, comparable to the reference drug, furosemide. Conclusion: The crude extract of A. mexicana demonstrates significant diuretic effects that could be valuable for edema treatment. The findings from the molecular docking and molecular dynamics simulations suggest the potential for further research in developing a novel drug.
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来源期刊
Jordan Journal of Pharmaceutical Sciences
Jordan Journal of Pharmaceutical Sciences Pharmacology, Toxicology and Pharmaceutics-Pharmaceutical Science
CiteScore
1.70
自引率
0.00%
发文量
33
期刊介绍: The Jordan Journal of Pharmaceutical Sciences (JJPS) is a scientific, bi-annual, peer-reviewed publication that will focus on current topics of interest to the pharmaceutical community at large. Although the JJPS is intended to be of interest to pharmaceutical scientists, other healthy workers, and manufacturing processors will also find it most interesting and informative. Papers will cover basic pharmaceutical and applied research, scientific commentaries, as well as views, reviews. Topics on products will include manufacturing process, quality control, pharmaceutical engineering, pharmaceutical technology, and philosophies on all aspects of pharmaceutical sciences. The editorial advisory board would like to place an emphasis on new and innovative methods, technologies, and techniques for the pharmaceutical industry. The reader will find a broad range of important topics in this first issue.
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