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

Abstract

Abstract. 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.

Amelioration of complete Freund’s adjuvant-induced arthritis by Calotropis procera latex in rats

“…Calotropis procera is an Indian tropical plant with important medicinal properties like anti-diabetic [13], hepatoprotective [14], anti-oxidant [15], anti-pyretic [16] and anti-fertility [17] activity. Molecular docking of few phytochemicals present in the latex of Calotropis procera has been reported to exhibit potent anti-inflammatory and analgesic activity [18][19][20]. Also, the latex of Calotropis procera significantly reduces cell influx, inflammatory mediators, oxidative stress and thereby improves locomotor dysfunction in complete Freund's adjuvant (CFA)induced arthritic rats [21,22].…”

Docking studies in targeting proteins involved in cardiovascular disorders using phytocompounds fromTerminalia arjuna

“…Study on phytocompounds from T. arjuna with phosphodiesterase 5A, sodium-potassium pump and beta-adrenergic receptor showed that casuarinin showed multiple inhibitions on phosphodiesterase 5A and sodium-potassium pump, whereas Pelargonidin on phosphodiesterase 5A and beta-adrenergic protein targets [42]. Talapatra et al [43] reported that phytocompounds from Calotropis procera such as methyl myrisate (-3.0) and methyl behenate (-3.2), β-sitosterol (-5.6), uzarigenin (-5.5) and anthocyanins (-5.4) showed good binding with CRP receptors. Caffeic acid had remarkable interaction with proteins involved in inflammatory response (COX-2, COX-1, FXa and integrin αIIbβIII), thereby, having the potential to be developed as cardiovascular-safe anti-inflammatory medicine [44].…”