National Academy of Agricultural Sciences (NAAS)
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PRINT ISSN : 2319-7692
Online ISSN : 2319-7706 Issues : 12 per year Publisher : Excellent Publishers Email : editorijcmas@gmail.com / submit@ijcmas.com Editor-in-chief: Dr.M.Prakash Index Copernicus ICV 2018: 95.39 NAAS RATING 2020: 5.38 |
Tuberculosis (TB) is a serious health issue worldwide. TB continues to be the most common infectious agent-related cause of mortality worldwide. A yield of 5.25%w/w was obtained from the methanolic extract of Senna sophera seeds. Alkaloids, carbohydrates, saponins, phenolic substances, flavonoids, terpenoids, glycosides, and steroids were included in the initial phytochemical analysis of the Senna sophera seed extract in methanol. Compared to the relative concentration of Rifampicin, the Broth Microdilution Method, which was used to examine the anti-tubercular activity of Senna sophera seeds against H37Rv, revealed a moderate inhibition of growth with an MIC of 500 µg/ml. Based on ADME and toxicity prediction, GC-MS analysis of Senna sophera seed extract showed that this plant is a rich source of phytoconstituents with a high binding affinity in docking experiments and compounds with drug-like features. This study used AutoDock Vina molecular docking simulations to evaluate the binding interactions between various ligands and a target protein model. Docking scores and 2D interaction images were made accessible for visualization. The data showed that 5UHB-DRG2 had the best docking score of -6.7, indicating a stronger binding affinity due to interactions with crucial residues such as GLN C:438 and LEU C:436. However, additional ligands, including 5UHB-DRG1 and 5UHB-DRG3, had scores of -4.7 and -4.8, respectively, while 5UHB-DRG4 and 5UHB-DRG5 also received -4.1. Furthermore, as indicated by its score of -4.1, the 5UHB-RIF complex exhibited competitive binding properties with lower-scoring DRG complexes.
Agarwal SS and Paridhavi M. Clinically useful herbal drugs. 2005;281-282.
Anandakrishnan, R., Aguilar, B., &Onufriev, A. V. (2012). H++ 3.0: automating pK prediction and the preparation of biomolecular structures for atomistic molecular modeling and simulations. [Research Support, N.I.H., Extramural]. Nucleic Acids Res, 40 (Web Server issue), pp. W537-541. https://doi.org/10.1093/nar/gks375
Barry, C. E. 3rd et al., The spectrum of latent tuberculosis: rethinking the biology and intervention strategies. Nat. Rev. Microbiol. 7, 845–855 (2009).
Berendsen, H. J., van der Spoel, D., & van Drunen, R. (1995). GROMACS: a message-passing parallel molecular dynamics implementation. Computer physics communications. 43-56 https://doi.org/10.1016/0010-4655(95)00042-E
Brooks, B. R., Bruccoleri, R. E., Olafson, B. D., States, D. J., Swaminathan, S. a., & Karplus, M. (1983). CHARMM: a program for macromolecular energy, minimization, and dynamics calculations. J Comput Chem. 187-217 https://doi.org/10.1002/jcc.540040211
Esmail, H., Barry, C. E. 3rd, Young, D. B. & Wilkinson, R. J. The ongoing challenge of latent tuberculosis. Phil. Trans. R. Soc. B 369, 20130437 (2014). https://doi.org/10.1098/rstb.2013.0437
Jurcik, A., Bednar, D., Byska, J., Marques, S. M., Furmanova, K., Daniel, L., Kokkonen, P., Brezovsky, J., Strnad, O., Stourac, J., Pavelka, A., Manak, M., Damborsky, J., &Kozlikova, B. (2018). CAVER Analyst 2.0: analysis and visualization of channels and tunnels in protein structures and molecular dynamics trajectories 3586-3588. https://doi.org/10.1093/bioinformatics/bty386
Kumar S, Pandey AK. Chemistry and biological activities of flavonoids: an overview. Scientific World Journal. 2013, 162750. https://doi.org/10.1155/2013/162750
Lipinski, C.A.; Lombardo, F.; Dominy, B.W.; Feeney, P.J. In Vitro models for selection of development candidates experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv. Drug Deliv. Rev. 2012, 23,3–25.
López-Bascón, M.A. and De Castro, M.L., 2020. Soxhlet extraction. In Liquid-phase extraction (pp. 327-354). Elsevier. https://doi.org/10.1016/B978-0-12-816911-7.00011-6
Mann, C. M. & Markham, J. L. (1998). A new method for determining the minimum inhibitory concentration of essential oils. 538-44. https://doi.org/10.1046/j.1365-2672.1998.00379.x
Meena R and Kalidhar SB. Organic including Medicinal plants. Indian Journal of Chemistry. 1998; 37(12):1314-1315
The Ayurvedic Pharmacopoeia of India.
World Health Organization. Global Tuberculosis Report 2015 (WHO, 2015)
Zeb, M.A., Rahman, T.U., Sajid, M., Xiao, W., Musharraf, S.G., Bibi, S., Akitsu, T. and Liaqat, W., 2021. GC-MS analysis and in silico approaches of Indigo feraheterantha root oil chemical constituents. Compounds, 1(3), pp.116-124. http://dx.doi.org/10.3390/compounds1030010
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