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Plant Science Today (PST)

Research Articles

Early Access

In silico evaluation of Ulex europaeus L. phytochemicals for identification of potential inhibitors against Marburg virus viral protein 24

DOI
https://doi.org/10.14719/pst.14273
Submitted
27 February 2026
Published
04-06-2026
Versions

Abstract

Marburg virus (MARV), a member of the Filoviridae family, is a highly virulent agent that exhibits clinical features similar to those of viruses in the Rhabdoviridae family. Currently, no antiviral or vaccine therapies are approved for MARV-infected patients. This highlights the need to identify new antiviral compounds. With the rising concerns of drug resistance, costs and side effects of synthetic drugs, the use of natural products as an alternative source of antiviral compounds is a promising approach. In the current study, potent inhibitors of MARV viral protein 24 (VP24) protein (PDB ID: 4OR8) were identified using structure-based virtual screening of phytochemicals derived from Ulex europaeus L. A library of phytochemicals was created using the IMPPAT database, followed by molecular docking and molecular dynamics (MD) simulation studies of the complexes formed between the identified compounds and the target protein. The MARV VP24 protein is an important target for antiviral therapy because of its involvement in viral nucleocapsid formation. The compound Ulexone B showed the highest binding affinity of -9.9 kcal/mol to the MARV VP24 protein, compared to Ulexone A and Ulexone C, which showed similar binding affinities of -8.7 kcal/mol each. Molecular dynamics simulation studies of the complex of Ulexone B and the MARV VP24 protein showed stable complex dynamics, as indicated by the root mean square deviation (RMSD), root mean square fluctuation (RMSF) and solvent accessible surface area (SASA) profiles of the complex.

 

 

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