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...
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| Main Authors: | , , , , |
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| Format: | Article |
| Published: |
Global Scientific Journal
2022
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| Online Access: | http://psasir.upm.edu.my/id/eprint/103653/ https://www.globalscientificjournal.com/journal_volume10_issue6_June_2022_edition_p7.html |
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| Summary: | 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. |
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