University of Reading Research Data Archive

Dataset for an ab initio study of the selectivity of dopamine and other ligands for various dopamine-related enzymes

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Description

Interaction energy calculations between the ligands dopamine, L-DOPA, paracetamol, NAPQI, 3-hydroxyparacetamol, phenylalanine, tyrosine, DOPAL, DOPAC, 3-methoxytyramine and homovanilin with the active sites of the enzymes phenylalanine hydroxylase, tyrosine hydroxylase, DOPA decarboxylase, tyrosinase, COMT, MAO, ALDH, and SULT. These calculations performed with M062X/6-31G//M062X/6-311+G*. Also included are desolvation energy calculations for all ligands named here using M062X/cc-pvdz, as well as benchmark MP2 calculations of dopamine and paracetamol with the SULT active site. All calculations performed using Gaussian 16. Complete and raw data for manuscript 'Ab initio study of the selectivity of Dopamine, L-DOPA, Paracetamol and its metabolite NAPQI for various enzymes associated with biosynthesis and metabolism of Dopamine,' by Harle, Slater and Cafiero.

Resource Type: Dataset
Creators: Cafiero, Mauricio ORCID logoORCID: https://orcid.org/0000-0002-4895-1783 and Harle, Joshua
Rights-holders: University of Reading, Joshua Harle (student)
Data Publisher: University of Reading
Publication Year: 2023
Data last accessed: 20 February 2024
DOI: https://doi.org/10.17864/1947.000459
Metadata Record URL: https://researchdata.reading.ac.uk/id/eprint/459
Organisational units: Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry
Participating Organisations: University of Reading, University of Wolverhampton
Keywords: Parkinson's Disease, Density Functional Theory, paracetamol, dopamine, L-DOPA, M062X
Rights:
Data Availability: OPEN

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