ArticleData in brief2025
Dataset on insight into inhibition capacity of cyclic tetra-amino acid based compounds as efficient crystal structure of human insulin-degrading enzyme inhibitors.
Article in Data in brief, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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7 authors.
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Abstract
The biochemical evaluation of nine cyclopeptide derivatives were investigated using computational approaches. Key software in drug design and discovery (Spartan for optimization; Molecular operating environment (MOE) for induced fit docking; ADMETSar for pharmacokinetics; GROMACS for molecular dynamic simulation) were employed in this work. The optimization was accomplished using 6-31G* as basis set via Spartan 14 software while the optimized compounds were docked against human insulin-degrading enzyme (2WBY). The embedded features of the optimized compounds were accessible after optimization and they were observed and reported. Also, methyl (3S,9S,12S)-12-(1,3-dioxoisoindolin-2-yl)-9-(4-hydroxybenzyl)-5,8,11-trioxo-4,7,10-triaza-1(1,3)-benzenacyclotridecaphane-3-carboxylate (compound
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