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International Journal of Biological Chemistry

Year: 2014  |  Volume: 8  |  Issue: 2  |  Page No.: 91 - 99

Molecular Docking Studies of Rhizophora mucronata Alkaloids Against Neuroinflammatory Marker Cyclooxygenase 2

V. Manigandan, S. Gurudeeban, K. Satyavani and T. Ramanathan

Abstract

Computer aided drug design is playing an important role in identifying the drug targets. The contribution of cyclooxygenase-2 (COX-2) to peripheral inflammation and brain inflammation is well documented. Therefore, the present study aimed to evaluate inhibitory effect of Rhizophora mucronata derived alkaloids such as ajmalicine, vindoline, catharanthine, serpentine and tabersonin on COX 2. Based on Lamarckian genetic algorithm, the alkaloids were docked with target protein using Auto Dock 4.0. The results indicated serpentine and ajmalicine expresses higher binding energy (-9.16 and -8.12 kcal mol-1), length of a hydrogen bond (2.211 and 2.079), amino acid residues (HIS 388) on cyclooxygenase 2 receptor than compared to other derivatives. This study concludes that serpentine and ajmalicine acts as a potent source for anti-neuro-inflammatory agents. Further preclinical studies will be carried out to find out the exact molecular level mechanism and drug development for neuro inflammation disorders.

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