Exploring the Potential Use of Withania somnifera in Leprosy and Lepra Reactions: A Molecular Docking Approach.

Infectious disorders drug targets Pub Date : 2024-12-30 DOI:10.2174/0118715265296476241018050329

Pugazhenthan Thangaraju, Thiyagarajan Saraswathy, Hemasri Velmurugan, Sajitha Venkatesan, Sree Sudha Ty, Pankaj Maheshwari, Ray Radha Sargunam, Alagesan Srinivasan, Eswaran Thangaraju, Tamilselvan Thangaraju

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Abstract

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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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。

简介：Withania somnifera （Ashwagandha）是一种传统草药，目前可用于治疗多种疾病。通过评估和验证对接亲和力评分，可以探索该植物治疗麻风和麻风反应的潜力。方法：将西藤皂苷作为配体与沙利度胺对接麻风分枝杆菌、tnf - α和白细胞介素-6等靶点，测定其抑制浓度和对接亲和力。结果：研究表明，良好的结合能值在-7 ~ -11 Kcal/mol之间。与沙利度胺和西妥多苷X相比，西妥多苷IX对所有三种受体具有最高的结合亲和力和重要的结合相互作用，如氢键。结论：本研究证实西朵花苷IX和X更适合治疗麻风患者。这些发现非常有趣，表明这种草药应该进一步研究，以证实这些发现在麻风病中。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Infectious disorders drug targets

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