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Molecular docking of some active ingredients of oblation materials used in Yajña against tuberculosis causing Mycobacterium tuberculosis

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Abstract

Protein kinase G (PknG), a eukaryotic-like serine-threonine protein kinase produced by pathogenic mycobacteria to prevent mycobacteria from degradation by lysosomes, is a critical virulence factor for intracellular survival of Mycobacterium tuberculosis. The practice of daily Hawan (Yajña) has been found to alter the microbiome by eradicating harmful microorganisms. Hawan is an aroma therapy of Āyurveda that evolve a large number of bioactive components having various pharmacological potentials. We have docked ten principal components of oblation materials (Hawan Sāmagri) Guggulsterone (Guggul), Magniferin (Mango leaves), α-santalol (Sandal wood), Patchoulol (Jatāmāsi), 2-propyl-4-methylthaizole (Sesame seeds), Eugenol (Clove), Myristicin (Nutmeg), Sesquiterpenes (Nāgkesar), Valerenic (Tagar) and Crocetin (Saffron) with protein structure PknG of M. tuberculosis by CB dock blind tool. This present investigation demonstrates the inhibitor binding positions and affinity utilizing glide-score. All the components tend to cure and inhibit the function of M. tuberculosis decreasing the risk of resistance. Out of nine components, Guggulsterone showed the best binding potential.

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Authors and Affiliations

  1. Gurukula Kangri (Deemed to be University), Haridwar, Uttarakhand, India

    Surbhi Pradhan, Vipin Nautiyal & R. C. Dubey

  2. Department of Microbiology, Uttaranchal (P.G.) College of Biomedical Sciences and Hospital, Dehradun, Uttarakhand, India

    Vipin Nautiyal

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  1. Surbhi Pradhan
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  2. Vipin Nautiyal
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  3. R. C. Dubey
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Correspondence to Surbhi Pradhan.

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Pradhan, S., Nautiyal, V. & Dubey, R.C. Molecular docking of some active ingredients of oblation materials used in Yajña against tuberculosis causing Mycobacterium tuberculosis. Vegetos 36, 1557–1565 (2023). https://doi.org/10.1007/s42535-022-00522-z

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  • DOI: https://doi.org/10.1007/s42535-022-00522-z

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