Publication Type:

Journal Article


Journal of Chemical and Pharmaceutical Research, Journal of Chemical and Pharmaceutical Research, Volume 7, Number 11, p.170-176 (2015)



Alizarin, Binding energy, Carboxylic acids, Computational approach, Computational identification, Computer aided drug design, Disease control, Enzymes, Flavonoids, molecular docking, Mycobacterium tuberculosis, Proteins, Synthetases, Thymidylate kinase, Tuberculosis, Tubes (components)


Tuberculosis caused by Mycobacterium tuberculosis is disproportionately one of the major burden in health care system. In the present work we have extensively studied the target proteins Pantothenate synthetase, Thymidylate kinase and Filamentous temperature sensitive protein Z (FtsZ) for its significance in the treatment for tuberculosis. Computer aided drug design (CADD) aided to predict the most effective phytoconstituents for the tre3atment for tuberculosis among the 28 plant sources used for the study. The phytoconstituents taken up for the investigation included Agnuside, Alloin, Alliin, Alpha-amyrin, Alizarin, Aloe-emodin, Berberine, Coumaric acid, Kaempherol, Kumatakenin, Luteolin, Mimosine, Mangiferin, Myricetin, Niacin, Oleanane, Orientin, Protocatechuic acid, Piperine, Quinoline, Rottlerin, Sesamin, Scopoletin, Serotonin, Taraxerol, Thiamine, Ursolic acid and Xanthone. The computational approach included the prediction of Molecular properties, bioactive scores, the analysis of primary and secondary structures of proteins and the binding interaction calculation using docking principles. The results of in silico study pointed out that the phytoconstituents such as Alizarin, Kaempherol, Myricetin, Alliin, Coumaric acid, Protocatechuic acid, Aloin, Agnuside, Aloe-emodin, Mangiferin and Rottlerin elicits good interaction by inhibiting the selected proteins as compared with the standard drug Isoniazid. Further investigation is essential for the development of potent inhibitors for the control of the disease.


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Cite this Research Publication

S. G. Gayathri, Vishnu, V., Shibu, S., Saranya, T. S., and Manakadan, A. A., “Computational identification and analysis of phytoconstituents inhibiting vital proteins in Mycobacterium tuberculosis”, Journal of Chemical and Pharmaceutical Research, vol. 7, pp. 170-176, 2015.