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Journals / Turkish Computational and Theoretical Chemistry / 2026 / Volume: 10 Issue: 3

Design and Evaluation of Broad-Spectrum Antivirals Targeting SARS-CoV-2 and Monkeypox by Molecular Docking, MM-GBSA and ADMET Studies

Muthanna Farhan(College of Pharmacy, University of Baghdad)0009-0004-0233-3375
Mazen Mohammed(University Of Baghdad, College Of Pharmacy)0009-0002-2640-7901
Ayad Al-hamashi(University of Baghdad)0000-0001-7522-8390
Pages
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Publication Date
2026-09-29
DOI
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AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

Docking results showed strong binding interactions between the derivatives and RdRp, comparable to Remdesivir, with compounds 9 and 10 exhibiting the highest binding affinities.

📌 3 Key Takeaways

🎯
Objective & Hypothesis:Emerging zoonotic viruses present significant challenges to global health, exacerbated by climate change, human-animal interactions, and environmental factors.
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Key Findings & Data:Recent viral outbreaks, including Ebola, Zika, SARS-CoV-2, and Monkeypox, have heightened the urgency for efficient therapeutic interventions.
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Conclusion & Impact:Docking results showed strong binding interactions between the derivatives and RdRp, comparable to Remdesivir, with compounds 9 and 10 exhibiting the highest binding affinities.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:Zoonotic Viruses · Molecular Docking · MM-GBSA

Abstract

Emerging zoonotic viruses present significant challenges to global health, exacerbated by climate change, human-animal interactions, and environmental factors. Recent viral outbreaks, including Ebola, Zika, SARS-CoV-2, and Monkeypox, have heightened the urgency for efficient therapeutic interventions. This study focuses on the development of broad-spectrum antivirals based on hydrazine Oseltamivir derivatives, targeting both SARS-CoV-2 RNA-dependent RNA polymerase (RdRp) and the envelope protein of the Monkeypox virus. Using computer-aided drug discovery (CADD), virtual molecular docking was performed with Glide and MM-GBSA methodologies to assess the binding affinity of these derivatives. Docking results showed strong binding interactions between the derivatives and RdRp, comparable to Remdesivir, with compounds 9 and 10 exhibiting the highest binding affinities. Compound 9 formed multiple hydrophobic and hydrogen bond interactions, indicating strong potential as a therapeutic candidate. Additionally, these compounds demonstrated favorable interactions with the Monkeypox virus envelope protein D13, showing promising antiviral activity. MM-GBSA free binding energy analyses confirmed the stability of these ligand-receptor complexes, with non-polar solvation and Van der Waals interactions playing key roles. ADMET predictions further supported the drug-likeness of the compounds, with most satisfying pharmacokinetic and toxicity standards. This study identifies new antiviral candidates with broad-spectrum activity, highlighting the potential of hydrazine Oseltamivir derivatives in treating emerging viral infections.

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Cite This Article

Farhan, M., Mohammed, M., Al-hamashi, A. (2026). Design and Evaluation of Broad-Spectrum Antivirals Targeting SARS-CoV-2 and Monkeypox by Molecular Docking, MM-GBSA and ADMET Studies. Turkish Computational and Theoretical Chemistry, Volume: 10 Issue: 3. https://ajindex.com/articles/1554729

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