Fenugreek as a Potential Antiviral Agent against Crimean-Congo Hemorrhagic Fever Virus: an In-depth Theoretical Analysis
Fenugreek as a Potential Antiviral Agent Against Crimean-Congo Hemorrhagic Fever Virus
DOI:
https://doi.org/10.29356/jmcs.v69i4.2384Keywords:
Fever, diosgenin, tigogenone, vicenin, antiviralAbstract
Abstract. Fenugreek is widely known for its important medicinal, nutritional, and culinary applications, offering antipyretic, anti-inflammatory, and antiviral effects. Its antiviral properties make it particularly interesting for addressing viruses like Crimean-Congo Hemorrhagic Fever Virus (CCHFV). Given the lack of approved treatments for CCHFV and the virus's high fatality rate, it demands urgent attention. The nucleoprotein of CCHFV, a critical factor in the virus's replication process, has been identified as a promising target for the development of antiviral therapies. This study aimed to discover inhibitors of this protein through virtual screening. A combination of docking studies and molecular dynamics simulations was employed to screen active compounds from fenugreek for their ability to inhibit the nucleoprotein. Given that CCHFV is classified as a biosafety level-4 pathogen by the World Health Organization (WHO), making it difficult to study in conventional laboratories, in-silico methods provide a safe and efficient alternative for identifying potential inhibitors. Based on the results of molecular docking and dynamic simulations, Diosgenin, Tigogenone, and Vicenin-2 are proposed as potential inhibitors of the CCHFV nucleoprotein. These findings suggest that fenugreek constituents could be promising leads in the development of antiviral therapies for CCHFV.
Resumen. El fenogreco (Trigonella foenum-graecum) es conocido por sus importantes aplicaciones medicinales, nutricionales y culinarias, ofreciendo efectos antipiréticos, antiinflamatorios y antivirales. Estas últimas lo hacen particularmente interesante para enfrentar virus como el de la Fiebre Hemorrágica de Crimea-Congo (CCHFV, por sus siglas en inglés). Dada la ausencia de tratamientos aprobados para el CCHFV y su alta tasa de mortalidad, se requiere una atención urgente. La nucleoproteína del CCHFV, un factor crítico en el proceso de replicación del virus ha sido identificada como un objetivo prometedor para el desarrollo de terapias antivirales. Este estudio tuvo como objetivo descubrir inhibidores de esta proteína mediante cribado virtual. Se empleó una combinación de estudios de acoplamiento molecular y simulaciones de dinámica molecular para evaluar la capacidad de compuestos activos del fenogreco para inhibir la referida nucleoproteína. Dado que el CCHFV está clasificado por la Organización Mundial de la Salud (OMS) como un patógeno de nivel de bioseguridad 4, se dificulta su estudio en laboratorios convencionales, por lo que los métodos in silico ofrecen una alternativa segura y eficiente para la identificación de posibles inhibidores. Con base en los resultados del acoplamiento molecular y las simulaciones dinámicas, se proponen a la diosgenina, la tigogenona y la vicenina-2 como posibles inhibidores de la nucleoproteína del CCHFV. Estos hallazgos sugieren que los componentes del fenogreco podrían constituir candidatos prometedores en el desarrollo de terapias antivirales contra el CCHFV.
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