Virtual screening of a random tripeptide library for easily prepared inhibitors of insect chitinolytic enzymes.

Zihan Pang, Yi Ding, Huijie Xie, Xi Jiang, Tian Liu

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Article in Cell surface (Amsterdam, Netherlands), 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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5 · Who and what money

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5 authors.

Zihan PangMOE Key Laboratory of Bio-intelligent Manufacturing, School of Bioengineering, Dalian University of Technology, Dalian 116024, China.

Yi DingMOE Key Laboratory of Bio-intelligent Manufacturing, School of Bioengineering, Dalian University of Technology, Dalian 116024, China.

Huijie XieMOE Key Laboratory of Bio-intelligent Manufacturing, School of Bioengineering, Dalian University of Technology, Dalian 116024, China.

Xi JiangCollege of Life and Health, Dalian University, Dalian, Liaoning 116622, China.

Tian LiuMOE Key Laboratory of Bio-intelligent Manufacturing, School of Bioengineering, Dalian University of Technology, Dalian 116024, China.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

Insect molting requires chitinolytic enzymes to hydrolyze the chitin in the old cuticle, making chitinolytic enzyme inhibitors potential insecticides. Naturally occurring peptide chitinase inhibitors, such as argadin and argifin, possess complex non-natural structures, making large-scale production and application difficult. Given that chitinolytic enzymes recognize a core trisaccharide unit, this study integrates both in silico and in vitro approaches to explore the feasibility of using tripeptides as insect chitinolytic enzyme inhibitors. Virtual screening of 8000 random tripeptides identified 202 candidate peptides, which were found to be more hydrophobic and enriched in aromatic amino acids, complementing the properties of the chitinase substrate-binding pocket residues. Four selected peptides were synthesized and their inhibitory activities against chitinolytic enzymes from

Indexed as

Insect chitinolytic enzymesMolecular dynamics simulationsTripeptide inhibitorsVirtual screening

Identifiers

PMID40486091

DOI10.1016/j.tcsw.2025.100143

PMCPMC12143796

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