Discovery of a novel compound against BmNPV using virtual screening based on the protein structure of the viral whole genome

Lin Zhang; Ying Ma; Junchi Hu; Feifei Liu; Yunxiang Jia; Peng Chen; Adrian Oo; Zhanqi Dong; Minhui Pan

doi:10.1016/j.pestbp.2026.107031

Discovery of a novel compound against BmNPV using virtual screening based on the protein structure of the viral whole genome

Pestic Biochem Physiol. 2026 Apr:219:107031. doi: 10.1016/j.pestbp.2026.107031. Epub 2026 Feb 15.

Authors

Lin Zhang¹, Ying Ma¹, Junchi Hu², Feifei Liu¹, Yunxiang Jia¹, Peng Chen³, Adrian Oo⁴, Zhanqi Dong⁵, Minhui Pan⁶

Affiliations

¹ State Key Laboratory of Resource Insects, Southwest University, Chongqing 400715, China.
² Basic Medicine Research and Innovation Center for Novel Target and Therapeutic Intervention, Ministry of Education, College of Pharmacy, Chongqing Medical University, Chongqing 400016, China.
³ State Key Laboratory of Resource Insects, Southwest University, Chongqing 400715, China; Key Laboratory of Sericultural Biology and Genetic Breeding, Ministry of Agriculture and Rural Affairs, Southwest University, Chongqing 400715, China.
⁴ Laboratory of Molecular RNA Virology and Antiviral Strategies, Infectious Diseases Translational Research Programme and Department of Microbiology and Immunology, Yong Loo Lin School of Medicine, National University of Singapore, Singapore 117545, Singapore. Electronic address: adrianoo@nus.edu.sg.
⁵ State Key Laboratory of Resource Insects, Southwest University, Chongqing 400715, China; Key Laboratory of Sericultural Biology and Genetic Breeding, Ministry of Agriculture and Rural Affairs, Southwest University, Chongqing 400715, China. Electronic address: zqdong@swu.edu.cn.
⁶ State Key Laboratory of Resource Insects, Southwest University, Chongqing 400715, China; Key Laboratory of Sericultural Biology and Genetic Breeding, Ministry of Agriculture and Rural Affairs, Southwest University, Chongqing 400715, China. Electronic address: cs_pmh@swu.edu.cn.

PMID: 41831899
DOI: 10.1016/j.pestbp.2026.107031

Abstract

Currently, effective antiviral drugs against Bombyx mori nucleopolyhedrovirus (BmNPV) are still lacking, which has caused significant economic damage to the sericulture industry. Virtual screening and artificial intelligence provide opportunities for the discovery of antiviral drugs. To identify potential antiviral compounds against BmNPV through virtual screens, AlphaFold3-modelled viral proteins served as the targets. Among the tested compounds, octenidine dihydrochloride (OCT) was found to be a potential inhibitor that significantly inhibited BmNPV replication. Microscale thermophoresis and transmission electron microscopy revealed that OCT could bind with the BmNPV GP64 protein and inhibit the virus invasion. OCT could significantly improve the survival rate of B. mori larvae and exhibit promising therapeutic effects against BmNPV infection in vivo and field trials. Our findings have demonstrated the capacity to obtain antiviral drugs targeting the BmNPV genome through artificial intelligence-based prediction of protein structure and virtual screening. This serves as an important avenue for the development of effective antiviral drugs for veterinary use.

Keywords: AlphaFold3; BmNPV; Bombyx mori; Octenidine dihydrochloride; Virtual screening.

MeSH terms

Animals
Antiviral Agents* / pharmacology
Bombyx / virology
Drug Discovery
Genome, Viral*
Larva / drug effects
Larva / virology
Nucleopolyhedroviruses* / drug effects
Nucleopolyhedroviruses* / genetics
Pyridines* / pharmacology
Viral Proteins* / chemistry
Viral Proteins* / genetics
Viral Proteins* / metabolism
Virus Replication / drug effects

Substances

Antiviral Agents
Viral Proteins
Pyridines

Supplementary concepts

Bombyx mori nucleopolyhedrovirus