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Computational Strategies for Broad Spectrum Venom Phospholipase A2 Inhibitors

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Poole, David A., Albulescu, Laura-Oana ORCID: https://orcid.org/0000-0001-6563-9217, Kool, Jeroen, Casewell, Nicholas ORCID: https://orcid.org/0000-0002-8035-4719 and Geerke, Daan P. (2025) 'Computational Strategies for Broad Spectrum Venom Phospholipase A2 Inhibitors'. Journal of Chemical Information and Modeling. (In Press)

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Official URL: https://doi.org/10.1021/acs.jcim.5c00045

Abstract

Snakebite envenoming is a persistent cause of mortality and morbidity worldwide due to the logistical challenges and costs of current antibody-based treatments. Their persistence motivates a broad interest in the discovery of inhibitors against multispecies venom phospholipase A2 (PLA2), which are underway as an alternative or supplemental treatment to improve health outcomes. Here, we present new computational strategies for improved inhibitor classification for challenging metalloenzyme targets across many species, including both a new method to utilize existing molecular docking, and subsequent data normalization. These methods were improved to support experimental screening efforts estimating the broader efficacy of candidate PLA2 inhibitors against diverse viper and elapid venoms.

Item Type:	Article
Subjects:	QU Biochemistry > Proteins. Amino Acids. Peptides > QU 55 Proteins QU Biochemistry > Proteins. Amino Acids. Peptides > QU 68 Peptides WD Disorders of Systemic, Metabolic or Environmental Origin, etc > Animal Poisons > WD 410 Reptiles
Faculty: Department:	Biological Sciences > Department of Tropical Disease Biology
Digital Object Identifer (DOI):	https://doi.org/10.1021/acs.jcim.5c00045
SWORD Depositor:	JISC Pubrouter
Depositing User:	JISC Pubrouter
Date Deposited:	07 May 2025 13:53
Last Modified:	07 May 2025 13:53
URI:	https://archive.lstmed.ac.uk/id/eprint/26654

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