{"title":"从分子对接的角度探讨Withania somnifera在麻风病和麻风反应中的潜在应用。","authors":"Pugazhenthan Thangaraju, Thiyagarajan Saraswathy, Hemasri Velmurugan, Sajitha Venkatesan, Sree Sudha Ty, Pankaj Maheshwari, Ray Radha Sargunam, Alagesan Srinivasan, Eswaran Thangaraju, Tamilselvan Thangaraju","doi":"10.2174/0118715265296476241018050329","DOIUrl":null,"url":null,"abstract":"<p><strong>Introduction: </strong>Withania somnifera (Ashwagandha) is a traditional herb that is cur-rently commercially available for treating a variety of illnesses. By evaluating and verifying docking affinity scores, it is possible to explore the potential of the plant for treating leprosy and lepra-reaction as off-label use.</p><p><strong>Methods: </strong>The sitoindosides were used as ligands along with thalidomide in docking against targets, such as M. leprae, TNF-Alpha, and Interleukin-6 in order to determine the potential for inhibitory concentration and docking affinity.</p><p><strong>Results: </strong>According to the study, good binding energy values varied from -7 to -11 Kcal/mol. Sitoindoside IX had the highest binding affinity and important binding interactions, such as hydrogen bonding, when compared to Thalidomide and Sitoindoside X against all three re-ceptors.</p><p><strong>Conclusion: </strong>The present study confirmed that the Sitoindoside IX and X are a better fit for treating patients with leprosy. These findings are highly intriguing and suggest that this herb should be investigated further to validate these findings in leprosy.</p>","PeriodicalId":101326,"journal":{"name":"Infectious disorders drug targets","volume":" ","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2024-12-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Exploring the Potential Use of Withania somnifera in Leprosy and Lepra Reactions: A Molecular Docking Approach.\",\"authors\":\"Pugazhenthan Thangaraju, Thiyagarajan Saraswathy, Hemasri Velmurugan, Sajitha Venkatesan, Sree Sudha Ty, Pankaj Maheshwari, Ray Radha Sargunam, Alagesan Srinivasan, Eswaran Thangaraju, Tamilselvan Thangaraju\",\"doi\":\"10.2174/0118715265296476241018050329\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><strong>Introduction: </strong>Withania somnifera (Ashwagandha) is a traditional herb that is cur-rently commercially available for treating a variety of illnesses. By evaluating and verifying docking affinity scores, it is possible to explore the potential of the plant for treating leprosy and lepra-reaction as off-label use.</p><p><strong>Methods: </strong>The sitoindosides were used as ligands along with thalidomide in docking against targets, such as M. leprae, TNF-Alpha, and Interleukin-6 in order to determine the potential for inhibitory concentration and docking affinity.</p><p><strong>Results: </strong>According to the study, good binding energy values varied from -7 to -11 Kcal/mol. Sitoindoside IX had the highest binding affinity and important binding interactions, such as hydrogen bonding, when compared to Thalidomide and Sitoindoside X against all three re-ceptors.</p><p><strong>Conclusion: </strong>The present study confirmed that the Sitoindoside IX and X are a better fit for treating patients with leprosy. These findings are highly intriguing and suggest that this herb should be investigated further to validate these findings in leprosy.</p>\",\"PeriodicalId\":101326,\"journal\":{\"name\":\"Infectious disorders drug targets\",\"volume\":\" \",\"pages\":\"\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2024-12-30\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Infectious disorders drug targets\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.2174/0118715265296476241018050329\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Infectious disorders drug targets","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.2174/0118715265296476241018050329","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Exploring the Potential Use of Withania somnifera in Leprosy and Lepra Reactions: A Molecular Docking Approach.
Introduction: Withania somnifera (Ashwagandha) is a traditional herb that is cur-rently commercially available for treating a variety of illnesses. By evaluating and verifying docking affinity scores, it is possible to explore the potential of the plant for treating leprosy and lepra-reaction as off-label use.
Methods: The sitoindosides were used as ligands along with thalidomide in docking against targets, such as M. leprae, TNF-Alpha, and Interleukin-6 in order to determine the potential for inhibitory concentration and docking affinity.
Results: According to the study, good binding energy values varied from -7 to -11 Kcal/mol. Sitoindoside IX had the highest binding affinity and important binding interactions, such as hydrogen bonding, when compared to Thalidomide and Sitoindoside X against all three re-ceptors.
Conclusion: The present study confirmed that the Sitoindoside IX and X are a better fit for treating patients with leprosy. These findings are highly intriguing and suggest that this herb should be investigated further to validate these findings in leprosy.
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