<i>In silico</i> Screening of Potential Antidiabetic Phenolic Compounds from Banana (<i>Musa</i> spp.) Peel Against PTP1B Protein
Type 2 diabetes mellitus (T2DM) is a global problem with increasing prevalence. The current treatments have made an immense progress with some side effects, such as drug resistance, acute kidney toxicity, and increased risk of heart attack. Banana (Musa spp.) peel comprises 40% of banana fruit cont...
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| Format: | Article |
| Language: | English |
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Universitas Gadjah Mada
2023-10-01
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| Series: | Journal of Tropical Biodiversity and Biotechnology |
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| Online Access: | https://journal.ugm.ac.id/jtbb/article/view/83124 |
| _version_ | 1827312453658083328 |
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| author | Rico Alexander Pratama Junaida Astina Arli Aditya Parikesit |
| author_facet | Rico Alexander Pratama Junaida Astina Arli Aditya Parikesit |
| author_sort | Rico Alexander Pratama |
| collection | DOAJ |
| description | Type 2 diabetes mellitus (T2DM) is a global problem with increasing prevalence. The current treatments have made an immense progress with some side effects, such as drug resistance, acute kidney toxicity, and increased risk of heart attack. Banana (Musa spp.) peel comprises 40% of banana fruit contains high phenolic compounds whilst some studies have suggested a correlation between phenolic compounds and antidiabetic activity. One of the novel protein targets that has been identified as a potential anti-diabetic treatment is PTP1B (PDB ID:2NT7). Therefore, this study aimed to screen the potential PTP1B inhibitor for antidiabetic treatment from phenolic compounds in banana peel. QSAR, molecular docking, ADME-Tox, and molecular dynamics analysis were deployed to examine forty-three phenolic compounds in banana peel. Eighteen ligands were screened by QSAR analysis and eight of them had a lower binding energy than the standard (ertiprotafib) in molecular docking, with urolithin A and chrysin were the lowest. Both passed Lipinski’s rule of five, had a good intestinal absorption, and no blood-brain barrier penetration, however, their mutagenicity, carcinogenicity, and irritation to the skin and eyes were still in questions. Molecular dynamics analysis found both of them were in a stable conformation with PTP1B. This study suggested a potential of urolithin A and chrysin as PTP1B inhibitor for antidiabetic treatment. Additionally, further experimentation is required to validate this finding. |
| first_indexed | 2024-04-24T21:43:39Z |
| format | Article |
| id | doaj.art-6c177724c420471fb27c48f2f0c7c19d |
| institution | Directory Open Access Journal |
| issn | 2540-9573 2540-9581 |
| language | English |
| last_indexed | 2024-04-24T21:43:39Z |
| publishDate | 2023-10-01 |
| publisher | Universitas Gadjah Mada |
| record_format | Article |
| series | Journal of Tropical Biodiversity and Biotechnology |
| spelling | doaj.art-6c177724c420471fb27c48f2f0c7c19d2024-03-21T03:30:18ZengUniversitas Gadjah MadaJournal of Tropical Biodiversity and Biotechnology2540-95732540-95812023-10-018310.22146/jtbb.8312434734<i>In silico</i> Screening of Potential Antidiabetic Phenolic Compounds from Banana (<i>Musa</i> spp.) Peel Against PTP1B ProteinRico Alexander Pratama0Junaida Astina1Arli Aditya Parikesit2Department of Food Science and Nutrition, School of Life Sciences, Indonesia International Institute for Life Sciences (i3L), Jalan Pulomas Barat Kav 88, East Jakarta 13210, IndonesiaDepartment of Food Science and Nutrition, School of Life Sciences, Indonesia International Institute for Life Sciences (i3L), Jalan Pulomas Barat Kav 88, East Jakarta 13210, IndonesiaDepartment of Bioinformatics, School of Life Sciences, Indonesia International Institute for Life Sciences (i3L), Jalan Pulomas Barat Kav 88, East Jakarta 13210, IndonesiaType 2 diabetes mellitus (T2DM) is a global problem with increasing prevalence. The current treatments have made an immense progress with some side effects, such as drug resistance, acute kidney toxicity, and increased risk of heart attack. Banana (Musa spp.) peel comprises 40% of banana fruit contains high phenolic compounds whilst some studies have suggested a correlation between phenolic compounds and antidiabetic activity. One of the novel protein targets that has been identified as a potential anti-diabetic treatment is PTP1B (PDB ID:2NT7). Therefore, this study aimed to screen the potential PTP1B inhibitor for antidiabetic treatment from phenolic compounds in banana peel. QSAR, molecular docking, ADME-Tox, and molecular dynamics analysis were deployed to examine forty-three phenolic compounds in banana peel. Eighteen ligands were screened by QSAR analysis and eight of them had a lower binding energy than the standard (ertiprotafib) in molecular docking, with urolithin A and chrysin were the lowest. Both passed Lipinski’s rule of five, had a good intestinal absorption, and no blood-brain barrier penetration, however, their mutagenicity, carcinogenicity, and irritation to the skin and eyes were still in questions. Molecular dynamics analysis found both of them were in a stable conformation with PTP1B. This study suggested a potential of urolithin A and chrysin as PTP1B inhibitor for antidiabetic treatment. Additionally, further experimentation is required to validate this finding.https://journal.ugm.ac.id/jtbb/article/view/83124antidiabeticbanana peeldiabetes mellitusin silicophenolic compoundptp1b |
| spellingShingle | Rico Alexander Pratama Junaida Astina Arli Aditya Parikesit <i>In silico</i> Screening of Potential Antidiabetic Phenolic Compounds from Banana (<i>Musa</i> spp.) Peel Against PTP1B Protein Journal of Tropical Biodiversity and Biotechnology antidiabetic banana peel diabetes mellitus in silico phenolic compound ptp1b |
| title | <i>In silico</i> Screening of Potential Antidiabetic Phenolic Compounds from Banana (<i>Musa</i> spp.) Peel Against PTP1B Protein |
| title_full | <i>In silico</i> Screening of Potential Antidiabetic Phenolic Compounds from Banana (<i>Musa</i> spp.) Peel Against PTP1B Protein |
| title_fullStr | <i>In silico</i> Screening of Potential Antidiabetic Phenolic Compounds from Banana (<i>Musa</i> spp.) Peel Against PTP1B Protein |
| title_full_unstemmed | <i>In silico</i> Screening of Potential Antidiabetic Phenolic Compounds from Banana (<i>Musa</i> spp.) Peel Against PTP1B Protein |
| title_short | <i>In silico</i> Screening of Potential Antidiabetic Phenolic Compounds from Banana (<i>Musa</i> spp.) Peel Against PTP1B Protein |
| title_sort | i in silico i screening of potential antidiabetic phenolic compounds from banana i musa i spp peel against ptp1b protein |
| topic | antidiabetic banana peel diabetes mellitus in silico phenolic compound ptp1b |
| url | https://journal.ugm.ac.id/jtbb/article/view/83124 |
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