3D-PHARMACOPHORE MODELLING OF OMEGA-3 DERIVATIVES WITH PEROXISOME PROLIFERATOR-ACTIVATED RECEPTOR GAMMA AS AN ANTI-OBESITY AGENT

IDA MUSFIROH; GINNA MEGAWATI; DEWI MARHENI DIAH HERAWATI; AGUS RUSDIN

doi:10.22159/ijap.2021.v13s4.43851

Authors

IDA MUSFIROH Department of Pharmaceutical Analysis and Medicinal Chemistry, Faculty of Pharmacy, Universitas Padjadjaran, Jatinangor 45363, Indonesia
GINNA MEGAWATI Department of Public Health, Division of Medical Nutrition, Faculty of Medicine, Universitas Padjadjaran, Bandung 40161, Indonesia
DEWI MARHENI DIAH HERAWATI Department of Public Health, Division of Medical Nutrition, Faculty of Medicine, Universitas Padjadjaran, Bandung 40161, Indonesia
AGUS RUSDIN Department of Pharmacy, Poltekkes Kemenkes Bandung, Bandung 40161, Indonesia

DOI:

https://doi.org/10.22159/ijap.2021.v13s4.43851

Keywords:

3d-Pharmacophore modelling, Omega-3 derivatives, PPAR-γ, and Obesity

Abstract

Objective: The aim of this work was to study the pharmacophore model of omega-3 derivatives with the PPAR-γ receptor using LigandScout 4.4.3 to investigate the important chemical interactions of complex structure.

Methods: The methods consisted of structure preparation of nine chemical compounds derived from omega-3 fatty acids, database preparation, creating 3D Pharmacophore modelling, validation pharmacophore, and screening test compounds.

Results: The result of the research showed that the omega-3 derivatives docosahexaenoic acid (DHA), when eicosapentaenoic acid (HPA), and docosapentaenoic acid (DPA) have the best pharmacophore fit values of 36.59; 36.56; and 36.56, respectively. According to the results of the pharmacophore study, the carbonyl and hydroxyl of the carboxylate functional groups become the active functional groups that exhibit hydrogen bonding interactions. While the alkyl chain (Ethyl and methyl groups) was the portion that can be modified to increase its activity.

Conclusion: Omega-3 derivatives could be used as a lead drug for the powerful PPAR-γ receptor in the prevention and treatment of obesity.

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