{"title":"银银酮利尿性能评价及分子对接研究","authors":"Pabitra Kumar Sardar, Hiron Saraj Devnath, Nripendra Nath Biswas, Bishwajit Bokshi, Samir Kumar Sadhu","doi":"10.35516/jjps.v16i3.430","DOIUrl":null,"url":null,"abstract":"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.","PeriodicalId":14719,"journal":{"name":"Jordan Journal of Pharmaceutical Sciences","volume":"136 1","pages":"0"},"PeriodicalIF":0.0000,"publicationDate":"2023-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Evaluation of Diuretic Property of Argemone mexicana along with Molecular Docking Study\",\"authors\":\"Pabitra Kumar Sardar, Hiron Saraj Devnath, Nripendra Nath Biswas, Bishwajit Bokshi, Samir Kumar Sadhu\",\"doi\":\"10.35516/jjps.v16i3.430\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"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.\",\"PeriodicalId\":14719,\"journal\":{\"name\":\"Jordan Journal of Pharmaceutical Sciences\",\"volume\":\"136 1\",\"pages\":\"0\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2023-09-23\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Jordan Journal of Pharmaceutical Sciences\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.35516/jjps.v16i3.430\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"Pharmacology, Toxicology and Pharmaceutics\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Jordan Journal of Pharmaceutical Sciences","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.35516/jjps.v16i3.430","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"Pharmacology, Toxicology and Pharmaceutics","Score":null,"Total":0}
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.
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.