Ruchi Yadav, Nidhi Nambiar, Manushi Shah, Bhumika D Patel
{"title":"探讨苦瓜靶向蛋白激酶C δ (PRKCD)治疗2型糖尿病的潜力：来自网络药理学、分子对接和分子动力学模拟的见解","authors":"Ruchi Yadav, Nidhi Nambiar, Manushi Shah, Bhumika D Patel","doi":"10.1007/s40203-025-00385-7","DOIUrl":null,"url":null,"abstract":"<p><p>Type 2 diabetes mellitus (T2DM) is a chronic condition caused by decreased insulin production and increased insulin resistance. Current treatments for T2DM include pharmacological agents and lifestyle modifications, but their clinical applications have become limited due to their side effects and high cost. Herbal remedies and natural products have become popular alternative treatments as they are associated with fewer side effects. <i>Momordica charantia</i> Linn. (bitter melon) is a member of the Cucurbitaceae family and has been used as a traditional anti-diabetic remedy in various countries for many years. The plant contains several biologically active compounds, including glycosides, saponins, alkaloids, triterpenes, proteins, and steroids. The hypoglycemic activity of <i>Momordica charantia</i> is primarily attributed to its saponins, which are collectively known as charantins and alkaloids. Through network pharmacology, molecular docking and MD simulation studies, we found underlying mechanism of karela in the treatment of T2DM. The network pharmacology study concluded the Protein kinase C delta (PRKCD) as a hub gene out of 49 probable target genes. Various published studies have also asserted the pathophysiological role of PRKCD in the development of T2DM. Molecular docking study identified the top three active phytoconstituents of karela; Momordicoside C, Momorcharaside B and Momordin I, with docking scores of - 8.0 kcal/mol, - 7.9 kcal/mol, and - 7.9 kcal/mol, respectively. MD simulation studies concluded the Momordicoside C and Momorcharaside B as promising hit candidates to experimentally validate for their in vitro activity against the Protein kinase C delta. Overall, present research work highlighted the new mechanism of action of a well-known plant, Karela, in the treatment of T2DM.</p><p><strong>Graphical abstract: </strong></p>","PeriodicalId":94038,"journal":{"name":"In silico pharmacology","volume":"13 2","pages":"99"},"PeriodicalIF":0.0000,"publicationDate":"2025-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12234958/pdf/","citationCount":"0","resultStr":"{\"title\":\"Exploring the therapeutic potential of <i>Momordica charantia</i> in targeting protein kinase C delta (PRKCD) for type 2 diabetes mellitus: insights from network pharmacology, molecular docking, and molecular dynamics simulations.\",\"authors\":\"Ruchi Yadav, Nidhi Nambiar, Manushi Shah, Bhumika D Patel\",\"doi\":\"10.1007/s40203-025-00385-7\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>Type 2 diabetes mellitus (T2DM) is a chronic condition caused by decreased insulin production and increased insulin resistance. Current treatments for T2DM include pharmacological agents and lifestyle modifications, but their clinical applications have become limited due to their side effects and high cost. Herbal remedies and natural products have become popular alternative treatments as they are associated with fewer side effects. <i>Momordica charantia</i> Linn. (bitter melon) is a member of the Cucurbitaceae family and has been used as a traditional anti-diabetic remedy in various countries for many years. The plant contains several biologically active compounds, including glycosides, saponins, alkaloids, triterpenes, proteins, and steroids. The hypoglycemic activity of <i>Momordica charantia</i> is primarily attributed to its saponins, which are collectively known as charantins and alkaloids. Through network pharmacology, molecular docking and MD simulation studies, we found underlying mechanism of karela in the treatment of T2DM. The network pharmacology study concluded the Protein kinase C delta (PRKCD) as a hub gene out of 49 probable target genes. Various published studies have also asserted the pathophysiological role of PRKCD in the development of T2DM. Molecular docking study identified the top three active phytoconstituents of karela; Momordicoside C, Momorcharaside B and Momordin I, with docking scores of - 8.0 kcal/mol, - 7.9 kcal/mol, and - 7.9 kcal/mol, respectively. MD simulation studies concluded the Momordicoside C and Momorcharaside B as promising hit candidates to experimentally validate for their in vitro activity against the Protein kinase C delta. Overall, present research work highlighted the new mechanism of action of a well-known plant, Karela, in the treatment of T2DM.</p><p><strong>Graphical abstract: </strong></p>\",\"PeriodicalId\":94038,\"journal\":{\"name\":\"In silico pharmacology\",\"volume\":\"13 2\",\"pages\":\"99\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2025-07-07\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12234958/pdf/\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"In silico pharmacology\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1007/s40203-025-00385-7\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"2025/1/1 0:00:00\",\"PubModel\":\"eCollection\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"In silico pharmacology","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1007/s40203-025-00385-7","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2025/1/1 0:00:00","PubModel":"eCollection","JCR":"","JCRName":"","Score":null,"Total":0}
Exploring the therapeutic potential of Momordica charantia in targeting protein kinase C delta (PRKCD) for type 2 diabetes mellitus: insights from network pharmacology, molecular docking, and molecular dynamics simulations.
Type 2 diabetes mellitus (T2DM) is a chronic condition caused by decreased insulin production and increased insulin resistance. Current treatments for T2DM include pharmacological agents and lifestyle modifications, but their clinical applications have become limited due to their side effects and high cost. Herbal remedies and natural products have become popular alternative treatments as they are associated with fewer side effects. Momordica charantia Linn. (bitter melon) is a member of the Cucurbitaceae family and has been used as a traditional anti-diabetic remedy in various countries for many years. The plant contains several biologically active compounds, including glycosides, saponins, alkaloids, triterpenes, proteins, and steroids. The hypoglycemic activity of Momordica charantia is primarily attributed to its saponins, which are collectively known as charantins and alkaloids. Through network pharmacology, molecular docking and MD simulation studies, we found underlying mechanism of karela in the treatment of T2DM. The network pharmacology study concluded the Protein kinase C delta (PRKCD) as a hub gene out of 49 probable target genes. Various published studies have also asserted the pathophysiological role of PRKCD in the development of T2DM. Molecular docking study identified the top three active phytoconstituents of karela; Momordicoside C, Momorcharaside B and Momordin I, with docking scores of - 8.0 kcal/mol, - 7.9 kcal/mol, and - 7.9 kcal/mol, respectively. MD simulation studies concluded the Momordicoside C and Momorcharaside B as promising hit candidates to experimentally validate for their in vitro activity against the Protein kinase C delta. Overall, present research work highlighted the new mechanism of action of a well-known plant, Karela, in the treatment of T2DM.
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