# Dataset on potential biochemical activities of Cylo phe-Ala-Asp-Gly-based compounds as Caspase 1 inhibitor

## TL;DR

This study investigates seven compounds as potential inhibitors of human Caspase 1, identifying one as particularly effective.

## Contribution

A new compound is identified as a more efficient Caspase 1 inhibitor compared to others.

## Key findings

- Compound 2 showed higher inhibiting efficiency against human Caspase 1.
- Pharmacokinetic evaluations were performed on the most effective compound and a reference compound.
- Molecular docking and descriptor calculations were used to assess biochemical activities.

## 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.