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Interaction between C-Reactive Protein and Phytochemical(s) from Calotropis procera: An Approach on Molecular Docking

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The present study was attempted to detect potential phytoconstituents in C. procera against inflammation and pain. CRP is known to be increased up to 10,000 fold when acute inflammation take place in human. The interaction between C-reactive protein and phytochemical(s) from Calotropis procera was carried out with the help of molecular docking by using PyRx software (Ver. 0.8) and LigPlot software (Ver. 1.4) to compare energy value and binding site of phytochemicals in reference to established synthetic non-steroidal anti-inflammatory drugs (NSAIDs). The data suggest that the interaction between CRP and two phytochemicals namely methyl myrisate (-3.0) and methyl behenate (-3.2) showed close energy value (kcal/mol) and binding site in comparison to paracetamol (-3.9), ibobrufen (-4.2) while three phytochemicals viz. β-sitosterol (-5.6), uzarigenin (-5.5) and anthocyanins (-5.4) closely related to indomethacin (-5.2) in relation to energy value and binding site. In conclusion, based on molecular docking we found few phytochemicals of C. procera that can be used as lead compound(s) in future drug development as analgesic and anti-inflammatory agent at low cost. It is also suggested to carry out functional assay of predicted compounds to validate suitability of this lead.


International Letters of Natural Sciences (Volume 61)
S. N. Talapatra et al., "Interaction between C-Reactive Protein and Phytochemical(s) from Calotropis procera: An Approach on Molecular Docking", International Letters of Natural Sciences, Vol. 61, pp. 43-55, 2017
Online since:
Jan 2017

[1] Y.M. de la Torre et al., Evolution of the pentraxin family: The new entry PTX4, J. Immunol. 184 (2010) 5055-5064.

[2] M.B. Pepys, G.M. Hirschfield, C-reactive protein: a critical update, J. Clin. Invest. 111 (2003) 1805-1812.

DOI: 10.1172/jci200318921

[3] W.S. Tillet, T. Francis Jr., Serological reactions in pneumonia with a non-protein somatic fraction of pneumococcus, J. Exp. Med. 52 (1930) 561-571.

[4] M.B. Pepys, M.L. Baltz, Acute phase proteins with special reference to C-reactive protein and related proteins (pentaxins) and serum amyloid A protein, Adv. Immunol. 34 (1983) 141-212.

DOI: 10.1016/s0065-2776(08)60379-x

[5] M.B. Pepys, The acute phase response and C-reactive protein, in: Oxford Textbook of Medicine, D.J. Weatherall, J.G.G. Ledingham D.A. Warrell (eds. ) 3rd ed. Oxford, Oxford University Press, 1995, pp.1527-1533.

[6] D. Thompson, M.B. Pepys, S.P. Wood, The physiological structure of human C-reactive protein and its complex with phosphocholine, Structure. 7(2) (1999) 169-177.

DOI: 10.1016/s0969-2126(99)80023-9

[7] S. Black, I. Kushner, D. Samols, C-reactive protein, J. Biol. Chem. 279(47) (2004) 48487-48490.

DOI: 10.1074/jbc.r400025200

[8] A. Tomlinson et al., Cyclo-oxygenase and nitric oxide synthase isoforms in rat anti-inflam-induced pleurisy, Br. J. Pharmacol. 113 (1994) 693-698.

[9] G. Parihar et al., Anti-inflammatory effect of Calotropis procera root bark extract, Asian Journal of Pharmacy and Life Science. 1(1) (2011) 29-44.

[10] S.H. Edwards, Chemicals mediators of inflammation, in: Anti-inflammatory agents. The Merck Veterinary Manual, 2014. Available: http: /www. merckvetmanual. com/mvm/pharmacology/ anti-inflammatory_agents/chemical_ mediators_of_inflammation. html#v3337363.

DOI: 10.2174/1568014023355881

[11] Y. Okada et al., Genome-wide association study for C-reactive protein levels identified pleiotropic associations in the IL6 locus, Hum. Mol. Gen. 20(6) (2011) 1224-1231.

DOI: 10.1093/hmg/ddq551

[12] C.A. Denarello, Proinflammatory cytokines, Chest. 118(2) (2000) 503-508.

[13] J-M. Zhang, J. An, Cytokines, inflammation and pain, Int. Anesthesiol. Clin. 45(2) (2007) 27-37.

[14] P. Bretscher et al., Phospholipid oxidation generates potent anti-inflammatory lipid mediators that mimic structurally related pro-resolving eicosanoids by activating Nrf2, EMBO Mol. Med. 7 (2015) 593-607.

DOI: 10.15252/emmm.201404702

[15] H. Tilg et al., Antiinflammatory properties of hepatic acute phase proteins: preferential induction of interleukin 1 (IL-1) receptor antagonist over IL-1 beta synthesis by human peripheral blood mononuclear cells, J. Exp. Med. 178(5) (1993).

DOI: 10.1084/jem.178.5.1629

[16] C. Mold et al., C-reactive protein mediates protection from lipopolysaccharide through interactions with FcγR, J. Immunol. 169(12) (2002) 7019-7025.

[17] A.J. Szalai et al., Experimental allergic encephalomyelitis is inhibited in transgenic mice expressing human C-reactive protein, J. Immunol. 168 (2002) 5792-5797.

[18] S.K. Venugopal et al., Demonstration that C-reactive protein decreases eNOS expression and bioactivity in human aortic endothelial cells, Circulation. 106(12) (2002) 1439-1441.

DOI: 10.1161/01.cir.0000033116.22237.f9

[19] S.P. Ballou, G. Lozanski, Induction of inflammatory cytokine release from cultured human monocytes by C-reactive protein, Cytokine. 4(5) (1992) 361-368.

DOI: 10.1016/1043-4666(92)90079-7

[20] A.S. Reddy et al., Virtual screening in drug discovery - A computational perspective, Curr. Pro. Pept. Sci. 8(4) (2007) 329-351.

[21] A. Lavecchia, C. Di Giovanni, Virtual screening strategies in drug discovery: A critical review, Curr. Med. Chem. 20(23) (2013) 2839-2860.

DOI: 10.2174/09298673113209990001

[22] E. Lionta et al., Structure-based virtual screening for drug discovery: Principles, applications and recent advances, Curr. Top. Med. Chem. 14 (2014) 1923-(1938).

DOI: 10.2174/1568026614666140929124445

[23] W.L. Jorgensen, The many roles of computation in drug discovery, Science. 303 (2004) 1813-1818.

[24] A.K. Sharma, R. Kharb, R. Kaur, Pharmacognostical aspects of Calotropis procera (Ait. ) R. Br., Int. J. Pharm. Biol. Sci. 2(3) (2011) B480-B488.

[25] P. Chandrawat, R.A. Sharma, An overview on giant milkweed (Calotropis procera (Ait. ) Ait. f. ), Journal of Plant Sciences. 3(1-1) (2015) 19-23.

[26] J.S. Mossa et al., Pharmacological studies on aerial parts of Calotropis procera, Am. J. Chin. Med. 19 (1991) 223.

[27] A.C. Ranab, J.V. Kamatha, Preliminary study on antifertility activity of Calotropis procera roots in female rats, Fitoterapia. 73(1) (2002) 111-115.

DOI: 10.1016/s0367-326x(02)00005-9

[28] V.L. Kumar et al., Antioxidant and protective effect of latex of Calotropis procera against alloxan induced diabetes in rats, J. Ethnopharmacol. 102(3) (2005) 470-473.

DOI: 10.1016/j.jep.2005.06.026

[29] I. Zafar, L. Muhammad, J. Abdul, Anthelmintic activity of Calotropis procera (Ait. ), flowers in sheep, J. Ethnopharmacol. 102(2) (2005) 256-261.

DOI: 10.1016/j.jep.2005.06.022

[30] M. Rajani, S.K. Gupta, Anti-tumor studies with extracts of Calotropis procera (Ait. ) R. Br. root employing Hep2 cells and their possible mechanism of action, Indian J. Exp. Biol. 47(5) (2009) 343-348.

[31] O.O. Shobowale et al., Phytochemical and antimicrobial evaluation of aqueous and organic extracts of Calotropis procera ait leaf and latex, Niger. Food J. 31(1) (2013) 77-82.

DOI: 10.1016/s0189-7241(15)30059-x

[32] S. Quazi, K. Mathur, S. Arora, Calotropis procera: An overview of its phytochemistry and pharmacology, Indian Journal of Drugs. 1(2) (2013) 63-69.

[33] D.A. Brodie et al., Indomethacin-induced intestinal lesions in the rat, Toxicol. Appl. Pharmacol. 17 (1970) 615-624.

[34] I. Bjarnason et al., Side effects of nonsteroidal anti-inflammatory drugs on the small and large intestine in humans, Gastroenterology. 104 (1993) 1832-1847.

DOI: 10.1016/0016-5085(93)90667-2

[35] K. Higuchi et al., Present status and strategy of NSAIDs induced small bowel injury, J. Gastroenterol. 44 (2009) 879-888.

[36] K. Higuchi et al., Prevention of NSAID-induced small intestinal mucosal injury: prophylactic potential of lansoprazole, J. Clin. Biochem. Nutr. 45 (2009) 125-130.

DOI: 10.3164/jcbn.sr09-58

[37] H. Matsui et al., The pathophysiology of non-steroidal anti-inflammatory drug (NSAID)-induced mucosal injuries in stomach and small intestine, J. Clin. Biochem. Nutr. 48(2) (2011) 107-111.

DOI: 10.3164/jcbn.10-79

[38] N. Mascolo et al., Ethnopharmacology of Calotropis procera flowers, J. Ethnopharmacol. 22(2) (1998) 211-221.

[39] S. Dewan, H. Sangraula, V.L. Kumar, Preliminary studies on the analgesic activity of latex of Calotropris procera, J. Ethnopharmacol. 73(1-2) (2000) 307-311.

DOI: 10.1016/s0378-8741(00)00272-5

[40] C.A. Winter, E.A. Risley, C.W. Nuss, Carrageenin-induced edema in hind paw of the rat as an assay for antiinflammatory drugs, Proc. Soc. Exp. Biol. Med. 111 (1962) 544-547.

DOI: 10.3181/00379727-111-27849

[41] O. Trott, A.J. Olson, AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization and multithreading, J. Comput. Chem. 31 (2010) 455-461.

DOI: 10.1002/jcc.21334

[42] G.M. Morris et al., Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function, J. Comput. Chem. 19 (1998) 1639-1662.

DOI: 10.1002/(sici)1096-987x(19981115)19:14<1639::aid-jcc10>;2-b

[43] A.C. Wallace, R.A. Laskowski, J.M. Thornton, LIGPLOT: A program to generate schematic diagrams of protein–ligand interactions, Protein Eng. 8 (1995) 127-134.

DOI: 10.1093/protein/8.2.127

[44] A.K. Shrivastava et al., C-reactive protein, inflammation and coronary heart disease, The Egyptian Heart Journal. 67 (2015) 89-97.

[45] D. Samols, A. Agrawal, I. Kushner, Acute phase proteins, in: Cytokine Reference On-Line, M. Feldman, J.J. Oppenheim (eds. ), Academic Press, London, 2002, pp.1-16.

[46] A. Basu, A.K.N. Chaudhury, Preliminary studies on the anti-inflammatory and analgesic activities of Calotropis procera root extract, J. Ethnopharmacol. 31 (1991) 319-324.

DOI: 10.1016/0378-8741(91)90017-8

[47] V.L. Kumar, N. Basu, Anti-inflammatory activity of the latex of Calotropis procera, J. Ethnopharmacol. 44(2) (1994) 123-125.

DOI: 10.1016/0378-8741(94)90078-7

[48] W. Koenig et al., C-Reactive protein, a sensitive marker of inflammation, predicts future risk of coronary heart disease in initially healthy middle-aged men: results from the MONICA (Monitoring Trends and Determinants in Cardiovascular Disease) Augsburg Cohort Study, 1984 to 1992, Circulation. 99(2) (1999).

DOI: 10.1161/01.cir.99.2.237
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