Abstract：
:Human α-amino-β-carboxymuconate-ε-semialdehyde decarboxylase (hACMSD) is a zinc containing amidohydrolase which is a vital enzyme of the kynurenine pathway in tryptophan metabolism. It prevents the accumulation of quinolinic acid (QA) and helps in the maintenance of basal Trp-niacin ratio. To assess the structure based inhibitory action of PAEs such as DMP, DEP, DBP, DIBP, DEHP and their metabolites, these were docked into the active site cavity of hACMSD. Docking results show that the binding affinities of PAEs lie in the comparable range (-4.9 kca/mol-7.48kcal/mol) with Dipicolinic acid (-6.21kcal/mol), a substrate analogue of hACMSD. PAEs interact with the key residues such as Arg47 and Trp191 and lie within the 4Å vicinity of zinc metal at the active site of hACMSD. Dynamics and stability of the PAEs-hACMSD complexes were determined by performing molecular dynamics simulations using GROMACS 5.14. Binding free energy calculations of the PAEs-hACMSD complexes were estimated by using MMPBSA method. The results emphasize that PAEs can structurally mimic the binding pattern of tryptophan metabolites to hACMSD, which further leads to inhibition of its activity and accumulation of the quinolate in the kynurenine pathway of tryptophan metabolism.
journal_name
Int J Biol Macromoljournal_title
International journal of biological macromoleculesauthors
Singh N,Dalal V,Kumar Pdoi
10.1016/j.ijbiomac.2017.12.005subject
Has Abstractpub_date
2018-03-01 00:00:00pages
214-224eissn
0141-8130issn
1879-0003pii
S0141-8130(17)34149-1journal_volume
108pub_type
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journal_title：International journal of biological macromolecules
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journal_title：International journal of biological macromolecules
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journal_title：International journal of biological macromolecules
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journal_title：International journal of biological macromolecules
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journal_title：International journal of biological macromolecules
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journal_title：International journal of biological macromolecules
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journal_title：International journal of biological macromolecules
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journal_title：International journal of biological macromolecules
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journal_title：International journal of biological macromolecules
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