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针对结节性皮肤病的有前景的抗病毒抑制剂：一种兽医信息学方法。

Promising antiviral inhibitors against lumpy skin disease: A vetinformatics approach.

作者信息

Krishna Sriram Vamshi, Sarkar Aniket, Banerjee Suchandan, Panja Anindya Sundar

机构信息

Department of Veterinary Microbiology, College of Veterinary Science, P.V. Narismha Rao Telangana Veterinary University, Warangal, India.

Department of Biotechnology, Molecular Informatics Laboratory, Oriental Institute of Science and Technology, Vidyasagar University, Midnapore, India.

出版信息

Open Vet J. 2024 Nov;14(11):2806-2816. doi: 10.5455/OVJ.2024.v14.i11.9. Epub 2024 Nov 30.

DOI:10.5455/OVJ.2024.v14.i11.9
PMID:39737031
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11682754/
Abstract

BACKGROUND

Lumpy skin disease (LSD) is a transboundary virus disease that mostly affects cattle. It has recently been reported all over the world, which highlights the need for efficient control methods. LSD poses serious economic dangers worldwide.

AIM

The aim of this study was to screen novel antiviral compounds for the control of LSD.

METHODS

By using approach, ADMET, docking, and molecular simulations, this work was designed to investigate 13 active compounds for antiviral effects against Lumpy skin disease virus (LSDV).

RESULTS

ADMET study of the selected 13 compounds revealed that Apigenin-4'-glucoside and Vidarabine did not show any critical hazards. The docking study identified potential antiviral compounds against LSDV, with Apigenin-4'-glucoside (ΔG = -6.6 ± 1.1) and Vidarabine (ΔG = -5.53 ± 0.73) showing promising interactions with key viral proteins. Molecular dynamics simulations confirmed the stability and robustness of these interactions, suggesting their potential as effective antiviral agents.

CONCLUSION

Molecular analyses verify the strong antiviral activity of apigenin-4'-glucoside against LSDV among the selected compounds. This work sheds light on the way to explore potent anti-LSDV molecule. Moreover, the outcome of the study should screen after more extensive clinical studies.

摘要

背景

结节性皮肤病（LSD）是一种主要影响牛的跨界病毒性疾病。最近在世界各地均有报道，这凸显了高效控制方法的必要性。LSD在全球范围内构成严重的经济威胁。

目的

本研究的目的是筛选用于控制LSD的新型抗病毒化合物。

方法

通过采用ADMET方法、对接和分子模拟，本研究旨在研究13种活性化合物对结节性皮肤病病毒（LSDV）的抗病毒作用。

结果

对所选13种化合物的ADMET研究表明，芹菜素-4'-葡萄糖苷和阿糖腺苷未显示任何严重危害。对接研究确定了针对LSDV的潜在抗病毒化合物，芹菜素-4'-葡萄糖苷（ΔG = -6.6 ± 1.1）和阿糖腺苷（ΔG = -5.53 ± 0.73）与关键病毒蛋白表现出有前景的相互作用。分子动力学模拟证实了这些相互作用的稳定性和稳健性，表明它们作为有效抗病毒剂的潜力。

结论

分子分析证实了芹菜素-4'-葡萄糖苷在所选化合物中对LSDV具有强大的抗病毒活性。这项工作为探索有效的抗LSDV分子指明了方向。此外，该研究结果应在更广泛的临床研究后进行筛选。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/13c8/11682754/8e4eac39b595/OpenVetJ-14-2806-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/13c8/11682754/5ba8a46fbc70/OpenVetJ-14-2806-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/13c8/11682754/7205884b0946/OpenVetJ-14-2806-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/13c8/11682754/13eb619de88a/OpenVetJ-14-2806-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/13c8/11682754/35f9bd241cc5/OpenVetJ-14-2806-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/13c8/11682754/8e4eac39b595/OpenVetJ-14-2806-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/13c8/11682754/5ba8a46fbc70/OpenVetJ-14-2806-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/13c8/11682754/7205884b0946/OpenVetJ-14-2806-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/13c8/11682754/13eb619de88a/OpenVetJ-14-2806-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/13c8/11682754/35f9bd241cc5/OpenVetJ-14-2806-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/13c8/11682754/8e4eac39b595/OpenVetJ-14-2806-g005.jpg

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Front Biosci (Landmark Ed). 2023 Oct 17;28(10):237. doi: 10.31083/j.fbl2810237.
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Global Burden of Lumpy Skin Disease, Outbreaks, and Future Challenges.全球块状皮肤病的负担、暴发和未来挑战。
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