Dataset on potential biochemical activities of Cylo phe-Ala-Asp-Gly-based compounds as Caspase 1 inhibitor
Year: 2025
Type: data-paper
Abstract: In this work, seven Cylo phe-Ala-Asp-Gly-based Compounds were optimized using Spartan'14 software. Series of software used in this work were Spartan 14, molecular operating environment (MOE), padel, ADMET. The optimized compounds were docked against human Caspase 1 (6F6R) so as to observe their inhibiting ability. The calculated descriptors for individual compounds were reported and described. Also, the docked compound 2 (2-((2S,8S,11S)-11-([1,1'-biphenyl]-4-ylmethyl)-8-benzyl-3,6,9,12-tetraoxo-1,4,7,10-tetraazacyclododecan-2-yl) acetic acid) proved to be more efficient in inhibiting human caspase 1 than other compounds under investigation. The pharmacokinetic evaluation of compound with highest binding affinity and reference compound were executed and reported
Source: Data in Brief
Institutions: Bowen University, University of Ilesa
Language: English
Subfield: Computational Theory and Mathematics
Field: Computer Science
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $1,220
OpenAlex ID: W4408724379