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VOL. 6, ISSUE 1 (2021)
Virtual screening of siddha formulation Shaya chooranam towards identification of potential inhibitor targeting Enoyl-Acyl carrier protein reductase (Inha) in mycobacterium tuberculosis
Authors
T Subathra, A Akshaya, M Sowbarnika, L Nava Subramanya Bharathi, S Mathukumar
Abstract
The worldwide spreading of multidrug resistant Mycobacterium tuberculosis (Mtb) has incited an earnest need to discover novel anti-tuberculous agents. Enoyl-acyl carrier protein reductase (InhA) from Mycobacterium tuberculosis is a well-known and thoroughly studied target for anti-tuberculosis therapy. Herbs have assumed a noteworthy role in the development of several clinically useful therapeutic agents since time immemorial. The point of the current research was to distinguish the lead compounds from Siddha herbal formulation Shaya chooranam to find the binding mechanism with the suitable targets against Mycobacterium tuberculosis. Bioactive compounds for the phytocompounds of the ingredients of Shaya chooranam such as β-asarone, Quercetin, Gallic acid, Myristic acid, Eugenol and Guineensine were retrieved from different database and docking calculations were performed using Ethambutol as standard. Molecular docking was performed using Autodock 4.2 to analyse the binding affinity with the target protein Enoyl-acyl carrier protein reductase (InhA) and docked compounds were visualized using pymol version 2.7.The results showed that among the phytocompounds quercetin showed the highest hydrogen bond interaction and thus the potential compound against InhA sharing the highest similarity with the standard drug Ethambutol (-4.41Kcal/mol) and further studies are warranted to prove its efficacy
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Pages:207-214
How to cite this article:
T Subathra, A Akshaya, M Sowbarnika, L Nava Subramanya Bharathi, S Mathukumar "Virtual screening of siddha formulation Shaya chooranam towards identification of potential inhibitor targeting Enoyl-Acyl carrier protein reductase (Inha) in mycobacterium tuberculosis". International Journal of Botany Studies, Vol 6, Issue 1, 2021, Pages 207-214
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