Article3 Biotech2024
Computational screening of chemical constituents derived from berry fruits as allosteric caspace-3/-7 inhibitors.
Article in 3 Biotech, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
1 citing paper in PubMed.
- Mechanistic insights into the antidiarrheal action of phlorizin: modulation of TLR4/NF-κB, PI3K/AKT, and HIF-1 signalling with antispasmodic and antimicrobial effects.Naunyn-Schmiedeberg's archives of pharmacology · 2026Article
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Authors and funding
7 authors.
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Abstract
With the aim of finding the plant-derived allosteric inhibitors of caspase-3/-7, we conducted computational investigations of bioactive compounds present in various berry fruits. In a molecular docking study, perulactone demonstrated excellent binding affinity scores of -12.1 kcal/mol and -9.1 kcal/mol for caspase 7 and 3, respectively, whereas FDA-approved allosteric inhibitors (DICA and FICA) were found to show lower docking scores (-5.6 and -6.1 kcal/mol) against caspase 7 while (-5.0 and -5.1 kcal/mol) for caspase 3, respectively. MD simulations were used to validate the binding stability of perulactone in the active sites of caspase-7/-3, and the results showed outstanding stability with lower ligand RMSDs of 1.270-3.088 Å and 2.426-9.850 Å against the targeted receptor. Furthermore, we performed MMGBSA free binding energy, where the perulactone values of Δ Supplementary Information: The online version contains supplementary material available at 10.1007/s13205-024-04067-7.
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