Work

High-Throughput Virtual Screening of Xanthene Derivatives Against a Range of Model and Real Insect Protein Structures for Developing Molecular Tools or Prototypes of New Insect Control Agents

Year: 2026

Type: conference-paper

Abstract: Developing novel insecticidal agents is critical to address the rising resistance to conventional chemical classes. Using AutoDock Vina, this study screened six xanthene derivatives (Resuc, Resaze, Resac, Resfac, Reshex, and Resaba) against sensory, metabolic, and transport proteins associated with fatty acid pathways from four insect genera (Leptinotarsa, Locusta, Lucilia, and Drosophila). Resfac exhibited the strongest binding score for cuticular protein A0A3Q8HFR0 (−11.4 kcal/mol) and cytochrome P450. Resaze displayed broad interaction patterns across 29 targets (−10.5 to −9.0 kcal/mol). Resac, Resuc, Reshex, and Resaba showed varied binding preferences for odorant and chemosensory proteins. These preliminary findings indicate the prospective application of xanthene scaffolds as functional building blocks for designing targeted insect control tools or molecular probes.

DOI: 10.3390/chemproc2026022121

Author: Polina Yakovets

Institution: Belarusian State University

Language: English

Topic: Computational Drug Discovery Methods

Subfield: Drug Discovery

Field: Pharmacology, Toxicology and Pharmaceutics

Domain: Life Sciences

Open Access status: gold

Funder: Belarusian Republican Foundation for Fundamental Research

OpenAlex ID: W7225254792

FWCI:

Cites: 8

Cited by:

Related to: 10