Computational Study on Conus Textile Conopeptides for Mediating Ion Channel Transport

Kikuchi, Akira Kio; Mailem, Ryan Christian; Fowler, Peter Matthew Paul; Tayo, Lemmuel

doi:10.1145/3632047.3632073

Proceedings of the 2023 10th International Conference on Bioinformatics Research and Applications 2023

DOI: 10.1145/3632047.3632073

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Computational Study on Conus Textile Conopeptides for Mediating Ion Channel Transport

Akira Kio Kikuchi,

Ryan Christian Mailem,

Peter Matthew Paul Fowler

et al.

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2024

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Potential Role of Tarantula Venom Peptides in Targeting Human Death Receptors: A Computational Study

Quiambao,

Fowler,

Tayo

2024

Applied Sciences

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Animal venom has been gaining traction as a potential source of therapeutics for various diseases. Spiders encompass a wide variety of venom-producing species, of which tarantulas of the family Theraphosidae are widely known across the globe. Research towards tarantula venom therapeutics has led to its potential application as antinociceptives. Death receptors are cellular receptors that induce apoptosis—the body’s natural suicide mechanism—to destroy malfunctioning cells. These are particularly of interest in cancer research, as this mechanism is tampered with, resulting in cancer cell proliferation. In this study, the viability of venom toxins from the Theraphosidae family of spiders to induce apoptosis by binding to human death receptors is investigated by carrying out anti-cancer screening, molecular docking, ADMET evaluation, then molecular dynamics and thermodynamic analysis twice, first to ascertain the best receptor–peptide systems per receptor, and secondly to more comprehensively describe binding stability and thermodynamics. Results point to favorable receptor–peptide interactions due to similarities in equilibrium behavior with the death ligand–death receptor systems, along with favorable end-state binding energies and ADMET analysis results. Further inquiry is recommended to assess the real-life efficacy and viability of theraphotoxins as apoptosis therapeutics and further improve on their ability to induce apoptosis.

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Potential Role of Tarantula Venom Peptides in Targeting Human Death Receptors: A Computational Study

Quiambao,

Fowler,

Tayo

2024

Applied Sciences

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show abstract

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Computational Study on Conus Textile Conopeptides for Mediating Ion Channel Transport

Cited by 1 publication

References 52 publications

Potential Role of Tarantula Venom Peptides in Targeting Human Death Receptors: A Computational Study

Potential Role of Tarantula Venom Peptides in Targeting Human Death Receptors: A Computational Study

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