Infectious disorders drug targets · 2025
Exploring the Potential Use of Withania somnifera in Leprosy and Lepra Reactions: A Molecular Docking Approach.
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Thangaraju Pugazhenthan, Saraswathy Thiyagarajan, Velmurugan Hemasri, Venkatesan Sajitha, Ty Sree Sudha, Maheshwari Pankaj, Sargunam Ray Radha, Srinivasan Alagesan, Thangaraju Eswaran, Thangaraju Tamilselvan
Аннотация
INTRODUCTION: Withania somnifera (Ashwagandha) is a traditional herb that is currently 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 receptors.
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.
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 receptors.
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.