Background: Inflammation is a fundamental innate immune response that affects the tissue
homeostasis and promotes tumor development and metastasis. Chronic inflammatory mediators
exert pleiotropic effect in the development of inflammation. Some bioactive compounds possess
therapeutic properties to suppress the stimulation of these chronic inflammatory mediators
responsible for inflammation. Therefore, the current research work focusses on the antiinflammatory
role of two phytocompounds, butelinic acid and Lupeol against inflammatory
mediators COX-2 and TNF-?.
Materials and Methods: The present study entails the plant derived active compounds which
are potent anti-inflammatory bioactive constituents. Two proteins COX-2 and TNF? responsible
for the inflammatory process were subjected as targeted proteins for the purpose of proteinligand
docking. These proteins were subjected to molecular docking with the selected
phytoactive compounds Betulin and Lupeol. Three dimensional (3D) crystal structure of the
enzyme was obtained from Protein Data Bank (PDB). Three dimensional structures of ligands i-e
Lupeol, butelinic acid and standard celecoxib were drawn and optimized using ACD/Chem
Sketch software. Molecular docking studies were performed by Auto Dock Vina. Results: The selected model having satisfactory quality factors results which were COX-2
(90.34%) and TNF-? (73.61%). Post docking analysis revealed that ASN2039, GLN2042,
ASN2043, ARG2044, LEU2152, LYS2468, ARG2469, SER2471, ASN2034, CYS2036,
CYS2037, ASN2039, GLU2046, CYS2047, ET2048, SER2049, TYR2130, GLY2136,
PRO2153, VAL2155, ALA2156, GLN2461, TYR2130, GLY2135, TYR2136, LYS2137,
CYS2047, MET2048, SER2049 were observed as important common interactive residues and
showed that effective binding with target, lower binding affinities and drug properties.
Conclusion: Results of present study concluded that phytoactive compounds (Lupeol and
Butelinic acid) express significant binding interactions with COX-2 and TNF-? that are
inflammatory proteins having major role in multiple organ inflammation. Anti-inflammatory
property of aforesaid compounds illustrated significant anti-inflammatory action and might be
used as anti-inflammatory therapeutic drugs in the near future.
Keywords: Inflammation induced cancer, Betulin, Lupeol, COX-2, TNF-?
https://ijbpas.com/pdf/2019/August/MS_IJBPAS_2019_47691.pdf
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https://doi.org/10.31032/IJBPAS/2019/8.8.4769
