Work

Marine fungal metabolites as antiviral agents: Computer-aided drug screening for selective inhibition of African swine fever virus dUTPase

Year: 2025

Type: article

Abstract: Introduction: African swine fever (ASF) continues to be a significant threat to the global livestock industry due to its severe impact on pig populations. Currently, there are no approved therapeutic agents for the virus, and biosecurity measures such as culling have led to substantial economic losses. In light of its effects on food security and the economy, our study aims to identify potential antiviral compounds from marine fungal metabolites that target the dUTPase enzyme of the African swine fever virus (ASFV). Methods: We screened 4,683 marine fungal metabolites using a series of virtual screening techniques. These included ADMET profiling to assess drug-likeness, consensus molecular docking to predict preferred docking poses and rank the docking scores, 300 ns molecular dynamics (MD) simulations to determine stability, principal component analysis (PCA) to verify simulation convergence, and MMPB(GB)SA analysis to estimate binding affinity. Results: sp., emerged as a promising candidate. It exhibited excellent drug-likeness, stability, and binding affinity comparable to the three control compounds, while showing less affinity towards the swine dUTPase. Conclusion: Tricycloalternarene C holds potential as a selective inhibitor of ASFV dUTPase. We recommend further experimental validation to confirm its efficacy as an antiviral agent against African swine fever.

Source: Bioimpacts

DOI: 10.34172/bi.30815

Authors: Mark Andrian B. Macalalad, Fredmoore L. Orosco

Institutions: Department of Science and Technology, Industrial Technology Development Institute, Science Education Institute, University of the Philippines Los Baños

Language: English

Topic: Computational Drug Discovery Methods

Subfield: Computational Theory and Mathematics

Field: Computer Science

Domain: Physical Sciences

SDG: Good health and well-being

Open Access status: diamond

Funders: Advanced Science and Technology Institute, Industrial Technology Development Institute, Philippine Council for Agriculture, Aquatic and Natural Resources Research and Development, Science Education Institute, Department of Science and Technology, Republic of the Philippines