Title: Molecular docking and in vitro evaluations of Hippocampus trimaculatus (seahorse) extracts as the anti-inflammatory compounds

Authors: Manikandan Alagumuthu; Samuthirapandian Ravichandran; Kaliyaperumal Kumaravel; Sivakumar Arumugam; Rethna Priya

Addresses: School of Bio-Science and Technology, VIT University, Vellore 632014, Tamil Nadu, India ' Centre of Advanced Study in Marine Biology, Annamalai University, Parangipettai 608502, Tamil Nadu, India ' Centre of Advanced Study in Marine Biology, Annamalai University, Parangipettai 608502, Tamil Nadu, India ' School of Bio-Science and Technology, VIT University, Vellore 632014, Tamil Nadu, India ' Centre of Advanced Study in Marine Biology, Annamalai University, Parangipettai 608502, Tamil Nadu, India

Abstract: The present study was undertaken to illustrate the anti-inflammatory activity of seahorse (Hippocampus trimaculatus) extract in carrageenan-induced rat paw oedema model. Molecular docking study was executed with COX-2 and heme oxygenase inhibitor complexes to illustrate the interactions exhibited by seahorse extract metabolite with the target protein. Favourable interactions of seahorse extract metabolite with the active site residues of the COX-2 and heme oxygenase could be correlated with the potency and the compound is proved to be an anti-inflammatory agent as well as an antidote. In vitro anti-inflammatory activity by Human Red Blood Cell (HRBC) membrane stabilisation method was evaluated. Structure Activity Relationship (SAR) of the Cpd1-6 with various functional groups was also evaluated. Cpd6 with ketone, amine and four −CH3 found with best activity with a maximum percentage inhibition (Mean±SEM) 71.72±2.84 and IC₅₀ 17.89 μg/mL while Cpd3 with only −CH3 group showed a least activity of 33.24±4.41, IC₅₀ 94.38 μg/mL.

Keywords: seahorses; molecular docking; anti-inflammatory compounds; bioactive compounds; COX-2 inhibitors; heme oxygenase inhibitors; Hippocampus trimaculatus; seahorse extract; bioinformatics; human red blood cells; HRBC membrane stabilisation; structure activity relationship; SAR.

DOI: 10.1504/IJBRA.2016.080722

International Journal of Bioinformatics Research and Applications, 2016 Vol.12 No.4, pp.355 - 371

Received: 21 Oct 2015
Accepted: 15 May 2016
Published online: 05 Dec 2016 *

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