Pharmacophore Modelling Analysis of Burdock Root Extract and Vanillin Derivatives as Anti-Inflammatory Remedy
Sam Ezekiel Radhakrishnan, Mohammad Farhan Ariffeen Rosli, Ardy Mursyid Romli, Tiara Nales Nyawai, Mohd Razip Asaruddin
Pharmacophore modelling is an important aspect towards modern medicinal chemistry in drug discoveries and computer aided drug design to ease the understanding between the receptor-ligand interactions. Burdock (Arctium lappa), a well-known Traditional Chinese Medicine used in various natural therapeutics was chosen due to its anti-inflammatory characteristics of its constituent (arctiin and arctigenin) which meant to inhibit the metabolism of xanthine oxidoreductase. In this study, virtual screening comparison of burdock root constituent and vanillin derivatives were done via structure-based and ligand-based pharmacophore modelling towards the inhibition of xanthine oxidoreductase using Ligand Scout 4.1 software. From pharmacophore modelling analysis burdock root constituents (arctiin and actigenin) are the best anti-inflammatory compared to vanillin derivatives and clinical applied remedy.
KEYWORDS: Structure Based Drug Design, Ligand Based Drug Design, Gout, Burdock Root and Vanillin Derivatives.
Download Full Text PDF
REFERENCES
Birkett, D., Miners, J., Valente, L.,
Lillywhite, K. & Day, R. (1997).
1-Methylxanthine derived from caffeine as a
pharmacodynamic probe of oxypurinol effect.
British Journal of Clinical Pharmacology,
43(2): 197-200.
Chan, Y. S., Cheng, L. N., Wu, J. H., Chan, E.,
Kwan, Y. W., Lee, S. M., Leung, G. P., Yu, P. H.
& Chan, S. W. (2011). A review of the
pharmacological effects of Arctium lappa
(burdock). Inflammopharmacology, 19(5):
245-254.
Cos, P., Ying, L., Calomme, M., Hu, J.,
Cimanga, K. & Van Poel, B. (1998).
Structure-activity relationship and
classification of flavonoids as inhibitors of
xanthine oxidase and superoxide scavengers.
Journal of Natural Products, 61(1):
71-76.
Davidson, P. & Naidu, A. (2000).
Phyto-phenols in natural food antimicrobial
systems. London: CRC Press.
Hocking, M. (1997). Vanillin: synthetic
flavoring from spent sulfite liquor. Journal
of Chemical Education, 74(9) 1055.
Kenny, T. (2014).
Gout. What is gout? Gout symptoms and treatment. Retrieved 29 July
2014, from
http://www.patient.co.uk/health/gout-leaflet
Lin, S, C., Lin C, H., Lin, C, C., Lin, Y. H,
Chen, C. F., Chen, I. C. & Wang, L.Y. (2002)
Hepatoprotective effects of Arctium lappa Linne
on liver injuries induced by chronic ethanol
consumption and potentiated by carbon
tetrachloride. J Biomed Sci, 9(5),
401-409
Niazi, J., Kaur, N., Sachdeva, R, K., Bansal,
Y. & Gupta, V. (2014). Anti-inflammatory and
antinociceptive activity of vanillin. Drug
Development and Therapeutics, 5(2),
145-147.
Pacher, P., Nivorozhkin, A. & Szab'o, C.
(2006). Therapeutic effects of xanthine oxidase
inhibitors: renaissance half a century after the
discovery of allopurinol. Pharmacological
Reviews, 58(1), 87-114.
Srikanth, D., Vishma, H. M., Nischal, S.,
Rathnakar, U. P., Shiv, P. G., Sahana, D. A.
Ashok Shenoy, K. & Udupa, A. L. (2013).
Evaluation of anti-inflammatory property of
vanillin in carrageenan induced paw edema model
in rats. International Journal of Bioassays,
2(1), 269-71.
Yang, S. (2010). Pharmacophore modelling and
application in drug discovery: challenges and
recent advances. Drug Discovery Today,
15(11-12), 444-450.
