Volume 11, Issue 2 (2025)
Pharm Biomed Res 2025, 11(2): 105-114 |
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Bunu S J, Baba H, Alfred-Ugbenbo D. In-silico Analysis and Anti-inflammatory Evaluation of Synthesized Amide Derivatives of Long-chain Fatty Acids. Pharm Biomed Res 2025; 11 (2) :105-114
URL: http://pbr.mazums.ac.ir/article-1-666-en.html
URL: http://pbr.mazums.ac.ir/article-1-666-en.html
1- Department of Pharmaceutical and Medicinal Chemistry, Faculty of Pharmacy, Niger Delta University, Wilberforce Island, Nigeria. & Drug Analysis and Research Center, Ebisamdex Global Ventures Ltd, Yenagoa, Nigeria.
2- Department of Pharmaceutical and Medicinal Chemistry, Faculty of Pharmacy, University of Calabar, University of Calabar, Nigeria.
3- Department of Pharmaceutical Chemistry, Faculty of Pharmaceutical Sciences, Bayelsa Medical University, Yenagoa, Nigeria.
2- Department of Pharmaceutical and Medicinal Chemistry, Faculty of Pharmacy, University of Calabar, University of Calabar, Nigeria.
3- Department of Pharmaceutical Chemistry, Faculty of Pharmaceutical Sciences, Bayelsa Medical University, Yenagoa, Nigeria.
Abstract: (90 Views)
Background: The search for more active and less toxic anti-inflammatory drugs is the desire of every medicinal chemist. Amide derivatives of fatty acids (FAs) have diverse biological functions.
Objectives: The search for more active and less toxic anti-inflammatory drugs is the desire of every medicinal chemist. Amide derivatives of FAs have diverse biological functions.
Methods: The current study conducted an in-silico molecular docking analysis using PDB ID: 6DII on synthesized amide derivatives of long-chain FAs (LCFAs) and evaluated and correlated their anti-inflammatory and anti-nociceptive biological mechanisms with those of acetylsalicylic acid as a standard. The synthesis was achieved using glycine, β-alanine, γ-aminobutyric acid (GABA), and palmitoyl chloride. The raw paw edema model was used to assess the anti-inflammatory and analgesic properties.
Results: The anti-inflammatory assessment revealed a dose-dependent bioactivity from 20 mg/kg to 50 mg/kg; further increments in the dose led to decreased activity. For the analgesic activity, at 100 mg/kg, N-palmitoyl glycine exhibited 83.2% inhibition of writhing compared to 74.3% inhibition of the standard drug, aspirin (100 mg/kg). The molecular docking studies showed that N-palmitoyl alanine had the highest protein binding affinity, followed by N-palmitoyl, GABA, and N-palmitoyl glycine, higher than acetylsalicylic acid. The compounds interacted with the protein via specific functional groups and protein amino acid residues.
Conclusion: The ability of these amide derivatives of LCFAs to biologically inhibit the inflammatory and nociceptive pathways could be attributed to the presence of N-H, C=O, and OH groups, which bind to the GLY-255, THR-300, GLY-302, and ASP-207 residues.
Objectives: The search for more active and less toxic anti-inflammatory drugs is the desire of every medicinal chemist. Amide derivatives of FAs have diverse biological functions.
Methods: The current study conducted an in-silico molecular docking analysis using PDB ID: 6DII on synthesized amide derivatives of long-chain FAs (LCFAs) and evaluated and correlated their anti-inflammatory and anti-nociceptive biological mechanisms with those of acetylsalicylic acid as a standard. The synthesis was achieved using glycine, β-alanine, γ-aminobutyric acid (GABA), and palmitoyl chloride. The raw paw edema model was used to assess the anti-inflammatory and analgesic properties.
Results: The anti-inflammatory assessment revealed a dose-dependent bioactivity from 20 mg/kg to 50 mg/kg; further increments in the dose led to decreased activity. For the analgesic activity, at 100 mg/kg, N-palmitoyl glycine exhibited 83.2% inhibition of writhing compared to 74.3% inhibition of the standard drug, aspirin (100 mg/kg). The molecular docking studies showed that N-palmitoyl alanine had the highest protein binding affinity, followed by N-palmitoyl, GABA, and N-palmitoyl glycine, higher than acetylsalicylic acid. The compounds interacted with the protein via specific functional groups and protein amino acid residues.
Conclusion: The ability of these amide derivatives of LCFAs to biologically inhibit the inflammatory and nociceptive pathways could be attributed to the presence of N-H, C=O, and OH groups, which bind to the GLY-255, THR-300, GLY-302, and ASP-207 residues.
Keywords: Nociception, Anti-inflammatory Agents, Nociceptive, Carrageenan-induced edema, Molecular mechanisms
Type of Study: Original Research |
Subject:
Medicine and traditional medicine
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