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Trends in Bioinformatics
  Year: 2014 | Volume: 7 | Issue: 1 | Page No.: 13-18
DOI: 10.3923/tb.2014.13.18
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In silico Screening of Cyclooxygenase Inhibitory Molecules from Margroves
V. Manigandan and T. Ramanathan

Cyclooxygenase (COX) plays a vital role in physiological process of inflammation. Therefore, we evaluated the inhibitory effect of phytocompounds derived from mangrove plants against COX protein using computational method. The 3D structure of avicenol, betulinic acid, heritonin, halprogin, lupeol, pyretrin, quercetin, rubrolide and triterpenoid obtained from PubChem database and docked against COX receptor by using Auto dock 4.0. The results indicated all the compounds have significant interaction and formation of hydrogen bonds. Lupeol acts as a potential inhibitor among the nine compounds, with binding energy -8.17 kcal mol-1 has formed two hydrogen bonds interaction at the residue THR212 and THR212. This study concludes number of effective bioactive compounds from mangrove will have great interest in pharmaceutical industry.
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How to cite this article:

V. Manigandan and T. Ramanathan, 2014. In silico Screening of Cyclooxygenase Inhibitory Molecules from Margroves. Trends in Bioinformatics, 7: 13-18.

DOI: 10.3923/tb.2014.13.18








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