MOLECULAR DOCKING OF THE KERUING's (DIPTEROCARPUS) GENUS, SECONDARY METABOLITES OF THE DIPTEROCARPACEAE FAMILY'S AS ANTI-INFLAMMATION AGAINST CYCLOOXYGENASE-2 (COX-2)

ADHE SEPTA RYANT AGUS; SISWANDONO; MARIA ELVINA TRESIA BUTAR-BUTAR; MUH. TAUFIQURRAHMAN; ANDRIAN FERNANDES; RIZKI MAHARANI

doi:10.22159/ijap.2024v16i2.49836

Authors

ADHE SEPTA RYANT AGUS Department of Pharmacology, Study Program of Pharmacy, Dirgahayu School of Health Sciences, Samarinda, Indonesia https://orcid.org/0009-0002-9263-7561
SISWANDONO Department of Medicinal Chemistry, Faculty of Pharmacy, Airlangga University, Surabaya, Indonesia
MARIA ELVINA TRESIA BUTAR-BUTAR Department of Pharmaceutics and Pharmaceuticals Technology, Study Program of Pharmacy, Dirgahayu School of Health Sciences, Samarinda, Indonesia https://orcid.org/0000-0003-2348-416X
MUH. TAUFIQURRAHMAN Department of Pharmaceutics and Pharmaceuticals Technology, Study Program of Pharmacy, Dirgahayu School of Health Sciences, Samarinda, Indonesia
ANDRIAN FERNANDES Research Center for Biomass and Bioproducts, National Research and Innovation Agency, Bogor, Indonesia https://orcid.org/0000-0002-4750-7103
RIZKI MAHARANI Research Center for Biomass and Bioproducts, National Research and Innovation Agency, Bogor, Indonesia

DOI:

https://doi.org/10.22159/ijap.2024v16i2.49836

Keywords:

Keruing, Dipterocarpus, Anti-inflammatory, COX-2, Pharmacophore modelling, Molecular docking

Abstract

Objective: Kalimantan, Indonesia, has a tropical forest abundant in forest products. One of these products is the Dipterocarp tree, which includes the Keruing genus (Dipterocarpus). Dipterocarpus contains secondary metabolites that may be potential sources for new drug compounds. One of these metabolites has the potential to act as an anti-inflammatory agent. Based on pharmacophore modelling and molecular docking, this study used molecular docking to investigate the inhibitory mechanism and affinity of Dipterocarpus secondary metabolites on the 3N8Y inflammatory receptor.

Methods: The study involved multiple stages, such as preparing and optimizing the structure of the test compounds, constructing a 3D receptor structure of 3N8Y, validating the methodology, and performing energy docking simulations to analyze the interactions. From the study that has been done, the results for the test compounds were evaluated for their MolDockScore, Pharmacokinetic parameters (ADME), and toxicity.

Results: The results revealed that the oligomer resveratrol compound exhibited the lowest MolDockScore value of-104.7400, comparable to natural ligands. In addition to that, this method produces reliable outcomes through pharmacokinetic predictions such as HIA (88.4794%), Caco2 (5.1917 nm/sec), and PPB (100%). Furthermore, the toxicity profile exhibited negative results for mutagenic, non-mutagenic, and carcinogenic tests, including genotoxic and nongenotoxic substances.

Conclusion: The oligomeric resveratrol (3',5',4-trihidroksi-trans-stilben) compounds have potential as anti-inflammatory agents by acting on the 3N8Y receptor, which further needs to be tested in vivo.

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