Strychnine and its mono- and dimeric analogues: a pharmaco-chemical perspective

Zlotos, Darius P.; Mandour, Yasmine M.; Jensen, Anders A.

doi:10.1039/d1np00079a

Cited by 8 publications

(2 citation statements)

References 187 publications

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“…Therefore, the presented pipeline was able to detect similar binding sites in receptors with the same localization and biological function of known strychnine targets. In addition, strychnine is a rather promiscuous ligand with anti-plasmodial and anti-cancer activity and other yet-unresolved molecular targets [77].…”

Section: Discussionmentioning

confidence: 99%

VirtuousPocketome: A Computational Tool for Screening Protein-ligand Complexes to Identify Similar Binding Sites

Pallante,

Cannariato,

Androutsos

et al. 2023

Preprint

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Protein residues within binding pockets play a critical role in determining the range of ligands that can interact with a protein, influencing its structure and function. Identifying structural similarities in proteins offers valuable insights into their function and activation mechanisms, aiding in predicting protein-ligand interactions, anticipating off-target effects, and facilitating the development of therapeutic agents. Numerous computational methods assessing global or local similarity in protein cavities have emerged, but their utilization is impeded by complexity, impractical automation for amino acid pattern searches, and an inability to evaluate the dynamics of scrutinized protein-ligand systems. Here, we present a general, automatic and unbiased computational pipeline, namedVirtuousPocketome, aimed at screening huge databases of proteins for similar binding pockets starting from an interested protein-ligand complex. We demonstrate the pipeline’s potential by exploring a recently-solved human bitter taste receptor, i.e. the TAS2R46, complexed with strychnine. We pinpointed 145 proteins sharing similar binding sites compared to the analysed bitter taste receptor and the enrichment analysis highlighted the related biological processes, molecular functions and cellular components. This work represents the foundation for future studies aimed at understanding the effective role of tastants outside the gustatory system: this could pave the way towards the rationalization of the diet as a supplement to standard pharmacological treatments and the design of novel tastants-inspired compounds to target other proteins involved in specific diseases or disorders. The proposed pipeline is publicly accessible, can be applied to any protein-ligand complex, and could be expanded to screen any database of protein structures.

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Section: Discussionmentioning

confidence: 99%

VirtuousPocketome: A Computational Tool for Screening Protein-ligand Complexes to Identify Similar Binding Sites

Pallante,

Cannariato,

Androutsos

et al. 2023

Preprint

View full text Add to dashboard Cite

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“…Natural products are the foundation of modern medicine and have been used to develop numerous pharmaceutical medications. Morphine ( Thompson et al, 2022 ), strychnine ( Zlotos et al, 2022 ), ephedrine ( Yu et al, 2018 ), paclitaxel ( Zhu and Chen, 2019 ), artemisinin, which earned the 2015 Nobel Prize in Physiology or Medicine, are among the most well-known. Because of their benefits to human health, natural products have been proved to be important in current medical research and innovation.…”

Section: Introductionmentioning

confidence: 99%

Natural products against inflammation and atherosclerosis: Targeting on gut microbiota

2022

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The gut microbiota (GM) has become recognized as a crucial element in preserving human fitness and influencing disease consequences. Commensal and pathogenic gut microorganisms are correlated with pathological progress in atherosclerosis (AS). GM may thus be a promising therapeutic target for AS. Natural products with cardioprotective qualities might improve the inflammation of AS by modulating the GM ecosystem, opening new avenues for researches and therapies. However, it is unclear what components of natural products are useful and what the actual mechanisms are. In this review, we have summarized the natural products relieving inflammation of AS by regulating the GM balance and active metabolites produced by GM.

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Serum tsncRNAs reveals novel potential therapeutic targets of Salvianolic Acid B on atherosclerosis

Chang,

Du,

Wei

et al. 2024

Phytomedicine

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Strychnine and its mono- and dimeric analogues: a pharmaco-chemical perspective

Abstract: Since its isolation in 1818, strychnine has attracted the attention of chemists and pharmacologists. Here, we discuss structures, syntheses, metabolic transformations, and pharmacological actions of the alkaloid and its mono- and dimeric analogues.

Cited by 8 publications

References 187 publications

VirtuousPocketome: A Computational Tool for Screening Protein-ligand Complexes to Identify Similar Binding Sites

VirtuousPocketome: A Computational Tool for Screening Protein-ligand Complexes to Identify Similar Binding Sites

Natural products against inflammation and atherosclerosis: Targeting on gut microbiota

Serum tsncRNAs reveals novel potential therapeutic targets of Salvianolic Acid B on atherosclerosis

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