Theoretical study of the interaction of IRMOF-1 (MOF-5) with Valine, Alanine, and Norleucine amino acids
We have investigated by density functional theory the interaction of representative amino acids such as valine (Val), alanine (Ala) and norleucine (Nle) with a suitably functionalized organic linker of the IRMOF-1 (MOF-5) metal-organic framework. The binding energy value of -8.19 kcal/mol, -9.32 kc...
| Main Authors: | , , , , |
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| Format: | Article |
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Global Scientific Journal
2022
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| Online Access: | http://psasir.upm.edu.my/id/eprint/103653/ |
| _version_ | 1848864073551183872 |
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| author | Moyosore, Abdullahi Ahmad, Haslina Abdel Malek, Emilia Jumbri, Khairulazhar Abdullah, Nor Ain Fathihah |
| author_facet | Moyosore, Abdullahi Ahmad, Haslina Abdel Malek, Emilia Jumbri, Khairulazhar Abdullah, Nor Ain Fathihah |
| author_sort | Moyosore, Abdullahi |
| building | UPM Institutional Repository |
| collection | Online Access |
| description | We have investigated by density functional theory the interaction of representative amino acids such as valine (Val), alanine (Ala) and norleucine (Nle) with a suitably functionalized organic linker of the IRMOF-1 (MOF-5) metal-organic framework. The binding energy value of -8.19
kcal/mol, -9.32 kcal/mol, and -5.64 kcal/mol were obtained via molecular docking for Val-MOF5, Ala-MOF-5, and Nle-MOF-5 complexes, respectively. Also, the intermolecular energy value and internal energy value for each of the complexes were found to very low, confirming their high
stabilities and strong bonding between MOF-5 and the amino acids. This is very promising for possible pharmaceutical applications of MOF-5. |
| first_indexed | 2025-11-15T13:43:01Z |
| format | Article |
| id | upm-103653 |
| institution | Universiti Putra Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-15T13:43:01Z |
| publishDate | 2022 |
| publisher | Global Scientific Journal |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | upm-1036532023-05-12T07:09:45Z http://psasir.upm.edu.my/id/eprint/103653/ Theoretical study of the interaction of IRMOF-1 (MOF-5) with Valine, Alanine, and Norleucine amino acids Moyosore, Abdullahi Ahmad, Haslina Abdel Malek, Emilia Jumbri, Khairulazhar Abdullah, Nor Ain Fathihah We have investigated by density functional theory the interaction of representative amino acids such as valine (Val), alanine (Ala) and norleucine (Nle) with a suitably functionalized organic linker of the IRMOF-1 (MOF-5) metal-organic framework. The binding energy value of -8.19 kcal/mol, -9.32 kcal/mol, and -5.64 kcal/mol were obtained via molecular docking for Val-MOF5, Ala-MOF-5, and Nle-MOF-5 complexes, respectively. Also, the intermolecular energy value and internal energy value for each of the complexes were found to very low, confirming their high stabilities and strong bonding between MOF-5 and the amino acids. This is very promising for possible pharmaceutical applications of MOF-5. Global Scientific Journal 2022 Article PeerReviewed Moyosore, Abdullahi and Ahmad, Haslina and Abdel Malek, Emilia and Jumbri, Khairulazhar and Abdullah, Nor Ain Fathihah (2022) Theoretical study of the interaction of IRMOF-1 (MOF-5) with Valine, Alanine, and Norleucine amino acids. International Journal of Advance Research, 10 (6). 1748 - 1758. ISSN 2320-9186 https://www.globalscientificjournal.com/journal_volume10_issue6_June_2022_edition_p7.html |
| spellingShingle | Moyosore, Abdullahi Ahmad, Haslina Abdel Malek, Emilia Jumbri, Khairulazhar Abdullah, Nor Ain Fathihah Theoretical study of the interaction of IRMOF-1 (MOF-5) with Valine, Alanine, and Norleucine amino acids |
| title | Theoretical study of the interaction of IRMOF-1 (MOF-5) with Valine, Alanine, and Norleucine amino acids |
| title_full | Theoretical study of the interaction of IRMOF-1 (MOF-5) with Valine, Alanine, and Norleucine amino acids |
| title_fullStr | Theoretical study of the interaction of IRMOF-1 (MOF-5) with Valine, Alanine, and Norleucine amino acids |
| title_full_unstemmed | Theoretical study of the interaction of IRMOF-1 (MOF-5) with Valine, Alanine, and Norleucine amino acids |
| title_short | Theoretical study of the interaction of IRMOF-1 (MOF-5) with Valine, Alanine, and Norleucine amino acids |
| title_sort | theoretical study of the interaction of irmof-1 (mof-5) with valine, alanine, and norleucine amino acids |
| url | http://psasir.upm.edu.my/id/eprint/103653/ http://psasir.upm.edu.my/id/eprint/103653/ |