Computational Identification of Potential Antiviral Agents Against Monkeypox Virus

Harun Selvitopi; Mehmet Enes Arslan; Seda Demir; Yusuf Akbaba; Murat Aydemir; Ahmet Hacımüftüoğlu; Zülküf Selvitopi; Hasan Türkez

doi:10.29130/dubited.1652693

TR EN

Moleküler Bağlama Yaklaşımı Kullanılarak Olası Maymun Çiçeği Salgını İçin İlaç Yeniden Konumlandırma Stratejisi

Abstract

Bu çalışmada, maymun çiçeği virüsü için ilaç yeniden konumlandırma stratejisi, moleküler bağlama (docking) ve moleküler dinamik (MD) simülasyon yaklaşımları kullanılarak gerçekleştirilmiştir. Bu amaçla, klinik tedavide diğer hastalıklar için halihazırda onaylanmış olan olası ilaçlar taranmıştır. Potansiyel ilaç adayları, AutoDock yazılımı kullanılarak iki grupta analiz edilmiştir: 1) DNA polimeraz inhibitörleri ve 2) RNA polimeraz inhibitörleri. Moleküler bağlama araştırmaları, maymun çiçeği enfeksiyonuna karşı etkili olabilecek toplam yedi olası ilaç adayı belirlemiştir: beşi DNA polimeraz inhibitörü ve ikisi RNA polimeraz inhibitörüdür. Ayrıca, moleküler dinamik simülasyon sonuçları, bahsedilen inhibitörlerin güçlü ilaç adayları olabileceğini doğrulamıştır. Bu aday ilaçlardan etravirine (-8,04 Kcal/mol) ve valasiklovir (-7,57 Kcal/mol), ASP347 ve ASP462 kalıntılarının aktif bölgesinde enzime karşı daha yüksek bağlanma afinitesi göstermiştir. Bunun yanı sıra, emetin dihidroklorürün, maymun çiçeği virüsünün RNA polimeraz inhibitörü olarak en güçlü ilaç adayı olduğu ve enzimin katalitik bölgesine -7,17 Kcal/mol bağlanma enerjisi ile bağlandığı gözlemlenmiştir. Bu çalışma sonucunda, oldukça etkili bir DNA polimeraz inhibitörü olarak etravirine ve bir RNA polimeraz inhibitörü olarak emetin dihidroklorür, maymun çiçeği tedavisi için potansiyel ilaç adayları olarak önerilmektedir. Bu ilaçlar daha önce ABD Gıda ve İlaç Dairesi (FDA) tarafından diğer viral enfeksiyonlar için onaylandığından, uzun güvenlik protokollerine ve yüksek geliştirme maliyetlerine gerek kalmadan maymun çiçeği enfeksiyonu etkili bir şekilde kontrol altına alınabilir.

Keywords

monkeypox virus;, antiviral, etravirine, molecular docking, molecular dynamics simulation;, drug repurposing

Computational Identification of Potential Antiviral Agents Against Monkeypox Virus

Abstract

This study introduces a drug repurposing approach for monkeypox virus using molecular docking and molecular dynamics (MD) simulations to screen clinically approved drugs for other diseases. Potential candidates were analyzed with AutoDock software in two categories: (1) DNA polymerase inhibitors and (2) RNA polymerase inhibitors. Docking analysis identified seven promising compounds—five DNA polymerase and two RNA polymerase inhibitors—showing strong affinity toward monkeypox targets. MD simulations further confirmed their binding stability. Among them, etravirine (−8.04 kcal/mol) and valaciclovir (−7.57 kcal/mol) exhibited the highest affinity to DNA polymerase active sites at residues ASP347 and ASP462. Moreover, emetine dihydrochloride (−7.17 kcal/mol) demonstrated the strongest binding to the catalytic site of RNA polymerase. Consequently, etravirine and emetine dihydrochloride are proposed as potential therapeutics against monkeypox. Since these compounds are already approved by the U.S. Food and Drug Administration (FDA) for other viral infections, extensive safety testing and high development costs can be avoided, making this repurposing strategy an efficient and cost-effective option for managing monkeypox infection.

Keywords

Monkeypox Virus, Etravirine, Molecular Docking, Molecular Dynamics Simulation, Drug Repurposing

Ethical Statement

This study does not involve human or animal participants. All procedures followed scientific and ethical principles, and all referenced studies are appropriately cited

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Details

Primary Language

English

Subjects

Molecular Imaging

Journal Section

Research Article

Authors

Harun Selvitopi ^*
0000-0001-5958-7625
Türkiye

Mehmet Enes Arslan
0000-0002-1600-2305
Türkiye

Seda Demir
0009-0003-5191-6561
Türkiye

Yusuf Akbaba
0000-0002-7770-0473
Türkiye

Murat Aydemir
0000-0002-8359-5649
Türkiye

Ahmet Hacımüftüoğlu
0000-0002-9658-3313
Türkiye

Zülküf Selvitopi
0009-0002-9069-7077
Türkiye

Hasan Türkez
0000-0002-7046-8990
Türkiye

Publication Date

October 30, 2025

Submission Date

March 6, 2025

Acceptance Date

September 16, 2025

Published in Issue

Year 2025 Volume: 13 Number: 4

DOI

https://doi.org/10.29130/dubited.1652693

IZ

https://izlik.org/JA98SP93YX

APA

Selvitopi, H., Arslan, M. E., Demir, S., Akbaba, Y., Aydemir, M., Hacımüftüoğlu, A., Selvitopi, Z., & Türkez, H. (2025). Computational Identification of Potential Antiviral Agents Against Monkeypox Virus. Duzce University Journal of Science and Technology, 13(4), 1695-1718. https://doi.org/10.29130/dubited.1652693

AMA

1.Selvitopi H, Arslan ME, Demir S, et al. Computational Identification of Potential Antiviral Agents Against Monkeypox Virus. DUBİTED. 2025;13(4):1695-1718. doi:10.29130/dubited.1652693

Chicago

Selvitopi, Harun, Mehmet Enes Arslan, Seda Demir, et al. 2025. “Computational Identification of Potential Antiviral Agents Against Monkeypox Virus”. Duzce University Journal of Science and Technology 13 (4): 1695-1718. https://doi.org/10.29130/dubited.1652693.

EndNote

Selvitopi H, Arslan ME, Demir S, Akbaba Y, Aydemir M, Hacımüftüoğlu A, Selvitopi Z, Türkez H (October 1, 2025) Computational Identification of Potential Antiviral Agents Against Monkeypox Virus. Duzce University Journal of Science and Technology 13 4 1695–1718.

IEEE

[1]H. Selvitopi et al., “Computational Identification of Potential Antiviral Agents Against Monkeypox Virus”, DUBİTED, vol. 13, no. 4, pp. 1695–1718, Oct. 2025, doi: 10.29130/dubited.1652693.

ISNAD

Selvitopi, Harun - Arslan, Mehmet Enes - Demir, Seda - Akbaba, Yusuf - Aydemir, Murat - Hacımüftüoğlu, Ahmet - Selvitopi, Zülküf - Türkez, Hasan. “Computational Identification of Potential Antiviral Agents Against Monkeypox Virus”. Duzce University Journal of Science and Technology 13/4 (October 1, 2025): 1695-1718. https://doi.org/10.29130/dubited.1652693.

JAMA

1.Selvitopi H, Arslan ME, Demir S, Akbaba Y, Aydemir M, Hacımüftüoğlu A, Selvitopi Z, Türkez H. Computational Identification of Potential Antiviral Agents Against Monkeypox Virus. DUBİTED. 2025;13:1695–1718.

MLA

Selvitopi, Harun, et al. “Computational Identification of Potential Antiviral Agents Against Monkeypox Virus”. Duzce University Journal of Science and Technology, vol. 13, no. 4, Oct. 2025, pp. 1695-18, doi:10.29130/dubited.1652693.

Vancouver

1.Harun Selvitopi, Mehmet Enes Arslan, Seda Demir, Yusuf Akbaba, Murat Aydemir, Ahmet Hacımüftüoğlu, Zülküf Selvitopi, Hasan Türkez. Computational Identification of Potential Antiviral Agents Against Monkeypox Virus. DUBİTED. 2025 Oct. 1;13(4):1695-718. doi:10.29130/dubited.1652693

Moleküler Bağlama Yaklaşımı Kullanılarak Olası Maymun Çiçeği Salgını İçin İlaç Yeniden Konumlandırma Stratejisi

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Computational Identification of Potential Antiviral Agents Against Monkeypox Virus

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