What question did this study set out to answer?

This research aims to identify potential inhibitors of the monkeypox virus poxin protein using molecular docking techniques. It explores drug repurposing opportunities for existing antivirals.

March 13, 2026Open Access

Exploration of potential inhibitors of poxin protein in monkeypox virus through molecular docking techniques: An in-silico drug repurposing study

Puntos clave

This research aims to identify potential inhibitors of the monkeypox virus poxin protein using molecular docking techniques. It explores drug repurposing opportunities for existing antivirals.
Utilized molecular docking to assess binding of various antiviral drugs to monkeypox poxin protein.
Screened drugs based on anti-orthopoxvirus activity and clinical availability.
Applied ADME and toxicity predictions using Swiss ADME webtool to evaluate drug profiles.
Fluocinolone, remdesivir, and tipranavir exhibited stronger binding affinities compared to tecovirimat.
Molnupiravir showed comparable binding affinity to tecovirimat, suggesting potential as an inhibitor.
Pharmacokinetic and toxicity profiles of the promising candidates were similar to the reference drug, indicating safety.

Resumen

Background: Monkeypox virus (MPXV) has re-emerged as a major public health concern due to its expanding global spread. However, limited therapeutic options hinder disease control. Molecular docking offers a valuable computational approach for identifying potential antiviral candidates. Methods: This study docked several antiviral drugs, including tecovirimat, tipranavir, remdesivir, fluocinolone, molnupiravir, famciclovir, acyclovir, cidofovir, and brincidofovir, against the monkeypox poxin protein (Protein Data Bank Identification (PDB ID): 8C9K). These drugs were selected based on reported anti-orthopoxvirus activity, clinical availability, and frequent prescription. Drug-likeness screening identified promising inhibitors. Molecular docking was performed using PyRx v0.9.8 with a 25 × 25 × 25 Å grid centered on the active site (x = 28.7, y = 56.9, z = 37.3). Tecovirimat served as the reference drug. Adverse drug monitoring event (ADME) and toxicity predictions assessed topological polar surface area, lipophilicity, solubility, bioavailability, blood–brain barrier permeability, P-glycoprotein interaction, median lethal dose (LD₅₀), and toxicity class by the Swiss ADME webtool. Results: Fluocinolone (−8.8 kcal/mol; Kilocalorie per mole), remdesivir (−8.9 kcal/mol), and tipranavir (−9.6 kcal/mol) showed stronger binding affinities than tecovirimat (−7.6 kcal/mol), while molnupiravir exhibited comparable affinity (−7.3 kcal/mol). The pharmacokinetic and toxicity profiles of fluocinolone, molnupiravir, and tipranavir were almost similar to the reference drug. Remdesivir showed minor physicochemical differences but was predicted to be safe. Conclusion: Tipranavir, remdesivir, fluocinolone, and molnupiravir emerged as promising MPXV poxin protein inhibitors, requiring further experimental validation.

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