| 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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