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