In Silico Analysis of Bioactive Compounds from Water Extract of Gelidium  spinosum as COX-2 Inhibitor  : In Silico Analysis of Bioactive Compounds from Water Extract of Gelidium spinosum

Warsi Warsi; Irwandi Jaswir

doi:10.12928/clips.v2i1.565

Authors

Warsi Warsi Faculty of Pharmacy, Ahmad Dahlan University, Yogyakarta 55164, Indonesia
Irwandi Jaswir International Institute for Halal Research and Training, International Islamic University Malaysia, Gombak 53100, Kuala Lumpur, Malaysia https://orcid.org/0000-0003-3249-7093

DOI:

https://doi.org/10.12928/clips.v2i1.565

Keywords:

Anti-inflammatory, cyclooxygenase site, receptor,, water extract, 5IKT

Abstract

Water Extract of Gelidium spinosum (WEGs) contains various bioactive compounds which potential as anti-inflammatory agent. This study was aimed to predict anti-inflammatory potential of bioactive compounds from WEGs as COX-2 inhibitor through in silico analysis. The in silico analysis was conducted using AutoDock Vina. The protein originated from the Protein Data Bank, and the metabolites were gathered from PubChem. 2-Acetyl-3-methylbenzo[b]thiophene (1) (-7.1 kcal/mol), and ethyl p-methoxycinnamate (3) (-7.1 kcal/mol) were demonstrated a higher binding affinity compared with the other ligands and phenidone (-6.7 kcal/mol). Potential of these ligands were weaker than tolfenamic acid (-9.1 kcal/mol). According to this in silico analysis, bioactive compounds from water extract of G. spinosum possesses an anti-inflammatory potential mediated COX-2 receptor inhibition.

Author Biography

Irwandi Jaswir, International Institute for Halal Research and Training, International Islamic University Malaysia, Gombak 53100, Kuala Lumpur, Malaysia

Department of Chemistry, Faculty of Sciences and Mathematics, Universitas Negeri Padang, Indonesia

In Silico Analysis of Bioactive Compounds from Water Extract of Gelidium spinosum as COX-2 Inhibitor