Molecular docking of ferulic acid, bakuchiol and niazirin on peroxisome proliferator-activated receptor gamma (PPAR-γ) as anti-diabetic agents
Background: Diabetes mellitus remains one of the most dangerous illnesses worldwide. The PPAR-gamma protein plays a crucial role in lipid and carbohydrate metabolism, making it a key target for diabetes therapy. Research into plant-derived active compounds for diabetes treatment is increasingly imp...
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Indonesian Society for Biochemistry and Molecular Biology
2024-08-01
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| Series: | Acta Biochimica Indonesiana |
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| Online Access: | https://pbbmi.org/newjurnal/index.php/actabioina/article/view/181 |
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| author | Anjar Hermadi Saputro Riri Fauziyya Sarmoko Iwan Syahjoko Saputra |
| author_facet | Anjar Hermadi Saputro Riri Fauziyya Sarmoko Iwan Syahjoko Saputra |
| author_sort | Anjar Hermadi Saputro |
| collection | DOAJ |
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Background: Diabetes mellitus remains one of the most dangerous illnesses worldwide. The PPAR-gamma protein plays a crucial role in lipid and carbohydrate metabolism, making it a key target for diabetes therapy. Research into plant-derived active compounds for diabetes treatment is increasingly important.
Objective: This study aims to evaluate and analyze the interaction of ferulic acid, niazirin, and bakuchiol with the peroxisome proliferator-activated receptor gamma (PPAR-γ) protein using molecular docking.
Methods: Molecular docking was employed to assess the interactions between ferulic acid, niazirin, bakuchiol, and the PPAR-γ protein (PDB ID: 2PRG). The analysis focused on binding free energy values, amino acid residue interactions, the number of hydrogen bonds, and bond distances, comparing these results to those of the native ligand and pioglitazone, a known anti-diabetic drug targeting PPAR-γ.
Results: The binding free energies for the ferulic acid-PPAR-γ, bakuchiol-PPAR-γ, niazirin-PPAR-γ, native ligand-PPAR-γ, and pioglitazone-PPAR-γ complexes were -5.54 kcal/mol, -8.47 kcal/mol, -6.56 kcal/mol, -10.08 kcal/mol, and -9.94 kcal/mol, respectively. The amino acid residue similarity percentages with the native ligand were 18.18% for ferulic acid, 27.27% for bakuchiol, 18.18% for niazirin, and 81.82% for pioglitazone. The native ligand-2PRG and pioglitazone-2PRG complexes exhibited superior hydrogen bond numbers and shorter bond distances compared to the other compounds.
Conclusion: Although bakuchiol showed the most promising interaction among the tested compounds, none surpassed the binding affinity and stability of the native ligand or pioglitazone. Further research is needed to optimize these compounds for potential anti-diabetic therapy.
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| format | Article |
| id | doaj-art-68b7948d90784d36a8e24949cd654754 |
| institution | Kabale University |
| issn | 2654-6108 2654-3222 |
| language | English |
| publishDate | 2024-08-01 |
| publisher | Indonesian Society for Biochemistry and Molecular Biology |
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| series | Acta Biochimica Indonesiana |
| spelling | doaj-art-68b7948d90784d36a8e24949cd6547542025-02-08T03:04:46ZengIndonesian Society for Biochemistry and Molecular BiologyActa Biochimica Indonesiana2654-61082654-32222024-08-017210.32889/actabioina.181Molecular docking of ferulic acid, bakuchiol and niazirin on peroxisome proliferator-activated receptor gamma (PPAR-γ) as anti-diabetic agentsAnjar Hermadi Saputro0Riri Fauziyya1Sarmoko2Iwan Syahjoko Saputra3Department of Pharmacy, Faculty of Science, Institut Teknologi SumateraDepartment of Pharmacy, Faculty of Science, Institut Teknologi Sumatera, South LampungDepartment of Pharmacy, Faculty of Science, Institut Teknologi Sumatera, South LampungDepartment of Cosmetic Engineering, Faculty of Industrial Technology, Institut Teknologi Sumatera, South Lampung Background: Diabetes mellitus remains one of the most dangerous illnesses worldwide. The PPAR-gamma protein plays a crucial role in lipid and carbohydrate metabolism, making it a key target for diabetes therapy. Research into plant-derived active compounds for diabetes treatment is increasingly important. Objective: This study aims to evaluate and analyze the interaction of ferulic acid, niazirin, and bakuchiol with the peroxisome proliferator-activated receptor gamma (PPAR-γ) protein using molecular docking. Methods: Molecular docking was employed to assess the interactions between ferulic acid, niazirin, bakuchiol, and the PPAR-γ protein (PDB ID: 2PRG). The analysis focused on binding free energy values, amino acid residue interactions, the number of hydrogen bonds, and bond distances, comparing these results to those of the native ligand and pioglitazone, a known anti-diabetic drug targeting PPAR-γ. Results: The binding free energies for the ferulic acid-PPAR-γ, bakuchiol-PPAR-γ, niazirin-PPAR-γ, native ligand-PPAR-γ, and pioglitazone-PPAR-γ complexes were -5.54 kcal/mol, -8.47 kcal/mol, -6.56 kcal/mol, -10.08 kcal/mol, and -9.94 kcal/mol, respectively. The amino acid residue similarity percentages with the native ligand were 18.18% for ferulic acid, 27.27% for bakuchiol, 18.18% for niazirin, and 81.82% for pioglitazone. The native ligand-2PRG and pioglitazone-2PRG complexes exhibited superior hydrogen bond numbers and shorter bond distances compared to the other compounds. Conclusion: Although bakuchiol showed the most promising interaction among the tested compounds, none surpassed the binding affinity and stability of the native ligand or pioglitazone. Further research is needed to optimize these compounds for potential anti-diabetic therapy. https://pbbmi.org/newjurnal/index.php/actabioina/article/view/181peroxisome proliferator-activated receptor gammamolecular dockingferulic acidbakuchiolniazirin |
| spellingShingle | Anjar Hermadi Saputro Riri Fauziyya Sarmoko Iwan Syahjoko Saputra Molecular docking of ferulic acid, bakuchiol and niazirin on peroxisome proliferator-activated receptor gamma (PPAR-γ) as anti-diabetic agents Acta Biochimica Indonesiana peroxisome proliferator-activated receptor gamma molecular docking ferulic acid bakuchiol niazirin |
| title | Molecular docking of ferulic acid, bakuchiol and niazirin on peroxisome proliferator-activated receptor gamma (PPAR-γ) as anti-diabetic agents |
| title_full | Molecular docking of ferulic acid, bakuchiol and niazirin on peroxisome proliferator-activated receptor gamma (PPAR-γ) as anti-diabetic agents |
| title_fullStr | Molecular docking of ferulic acid, bakuchiol and niazirin on peroxisome proliferator-activated receptor gamma (PPAR-γ) as anti-diabetic agents |
| title_full_unstemmed | Molecular docking of ferulic acid, bakuchiol and niazirin on peroxisome proliferator-activated receptor gamma (PPAR-γ) as anti-diabetic agents |
| title_short | Molecular docking of ferulic acid, bakuchiol and niazirin on peroxisome proliferator-activated receptor gamma (PPAR-γ) as anti-diabetic agents |
| title_sort | molecular docking of ferulic acid bakuchiol and niazirin on peroxisome proliferator activated receptor gamma ppar γ as anti diabetic agents |
| topic | peroxisome proliferator-activated receptor gamma molecular docking ferulic acid bakuchiol niazirin |
| url | https://pbbmi.org/newjurnal/index.php/actabioina/article/view/181 |
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