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Valorization of a Natural Compound Library in Exploring Potential Marburg Virus VP35 Cofactor Inhibitors via an In
Mohamed Mouadh Messaoui1, Mebarka Ouassaf1, Nada Anede1
1Group of Computational and Medicinal Chemistry, LMCE Laboratory, University of Biskra, Biskra 07000, Algeria.
Current Issues in Molecular Biology
|July 29, 2025
Summary
Researchers identified potential inhibitors for Marburg virus protein 35 (MARV-VP35), a key viral immune evasion factor. Computational analysis pinpointed two promising drug candidates, Mol_01 and Mol_09, for further experimental testing against the virus.
Area of Science:
- Virology
- Computational Chemistry
- Drug Discovery
Background:
- The Marburg virus interferon inhibitory domain protein (MARV-VP35) is crucial for viral immune evasion and immunosuppression.
- Identifying inhibitors of MARV-VP35 is essential for developing antiviral therapies against Marburg virus disease.
Purpose of the Study:
- To explore potential small molecule inhibitors targeting the MARV-VP35 protein.
- To computationally screen and validate promising drug candidates for antiviral activity.
Main Methods:
- Structure-based pharmacophore virtual screening and molecular docking were employed.
- Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) analysis and molecular dynamics (MD) simulations were performed.
- Density Functional Theory (DFT) calculations and molecular electrostatic potential (MEP) mapping were utilized for electronic structure analysis.
Main Results:
- Fourteen ligands were screened, with docking scores ranging from -6.88 to -5.28 kcal/mol.
- Mol_01 and Mol_09 were identified as the most promising candidates based on ADMET and drug-likeness predictions.
- MD simulations confirmed the stability of the MARV-VP35-ligand complexes, supporting their potential efficacy.
Conclusions:
- Mol_01 and Mol_09 demonstrate significant potential as antiviral agents targeting MARV-VP35.
- These compounds warrant further experimental validation for their efficacy against Marburg virus infections.
