Farmasains : Jurnal Farmasi dan Ilmu Kesehatan
Vol. 4 No. 1 (2019)

In silico study of COX-2 on indomethacin and diclofenac as nonsteroidal anti-inflammatory drugs (NSAIDs)

Janatun Na'imah (STIKes Delima Persada Gresik)



Article Info

Publish Date
21 Jun 2019

Abstract

Cyclooxygenase is an enzyme that plays a role in the formation of prostaglandins, which can cause inflammation and pain when overexpressed. This study aims to determine the interaction between COX-2 macromolecules (receptors) with their ligands, namely indomethacin and diclofenac in silico using the Molecular Docking method. The COX-2 receptor was downloaded in the form of a 3D structure from the RCSB GDP with code 5F19. Diclofenac Ligand and Indomethacin were downloaded in the form of a 3D structure from the RCSB GDP with 4ZBQ code and 4IK7 code. The results showed that the interaction between COX-2 and indomethacin was the interaction of hydrogen, which linked indomethacin with amino acid Leu531 and steric interactions between indomethacin and amino acids Trp387, Tyr385, Tyr355, Leu352, and Val523. The interaction of [COX-2 – Indomethacin] produces a value of ∆G of -103.136 kcal/mol, and the value of RMSD is 1.244 Å. Whereas, the interaction that occurs in COX-2 with diclofenac is the steric interaction that happens between diclofenac with amino acids Leu390, Trp387, Gln203, His388, His207, and Thr206. The interaction parameter between [COX-2-Diclofenac] obtained ∆G value of -7.843 kcal/mol and an RMSD value of 2.07851 Å. 

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Journal Info

Abbrev

farmasains

Publisher

Subject

Biochemistry, Genetics & Molecular Biology Health Professions Immunology & microbiology Medicine & Pharmacology Public Health

Description

Farmasains publishes articles that cover textual and fieldwork studies with various perspectives of pharmacy science including: Pharmaceutical Technology Pharmaceutical Chemistry Biology Pharmacy and Natural Products Pharmacology and Toxicology Clinical Pharmacy Community Pharmacy ...