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- Title
IN SILICO ANALYSIS REVEALS POTENTIAL INTERACTIONS BETWEEN MARBURG VP40 PROTEIN AND ENDEMIC PLANT SPECIES OF BOSNIA AND HERZEGOVINA.
- Authors
Abdurahim, Kalajdžić; Tarik, Čorbo; Merima, Miralem; Naris, Pojskić; Kasim, Bajrović
- Abstract
The Marburg virus, a highly virulent pathogen, can induce infectious diseases and hemorrhagic fever in humans. Taxonomically, it is classified within the Marburg virus genus and is a member of the Filoviridae family, sharing both structural and functional similarities with the Ebola virus. Notably, there is currently no available medicine for managing this disease. Medicinal plants, on the other hand, contain a multitude of therapeutic phytochemicals, some of which exhibit potent antiviral properties. These properties render them promising candidates for drug development against various viral illnesses. In this ongoing study, we employ an in silico approach to identify potential phyto-derived remedies sourced from indigenous Bosnian plants for the treatment of Marburg virus infections. The three-dimensional structure of the VP40 protein was obtained from the RCSB Protein Data Bank, while the 3D structures of the isolated components from the native plant were sourced from the PubChem database. For active site prediction, we employed PrankWeb, and the preparation of VP40 and phytochemical compounds was conducted using AutoDock Tools and OpenBabel. Subsequently, molecular docking was carried out using AutoDock Vina, and the resulting structural interactions were visualized and analyzed with PyMOL. Our findings revealed that hesperidin and luteolin exhibited the highest binding affinity for the VP40 protein. Hesperidin established a total of seven significant hydrogen bonds (including interactions with Ile88 - 2.8 Å, Arg136 - 2.8 Å, Gln143 - 2.7 Å, and four interactions with Arg180 - 2.2 Å, 2.3 Å, 2.4 Å, and 3.3 Å) and exhibited a substantial binding affinity of -10.6 kcal/mol. On the other hand, luteolin displayed a binding affinity of -8.8 kcal/mol and formed six hydrogen bonds (including interactions with Pro134 - 2.0 Å, Arg136 - 2.9 Å, two with Arg139 - 2.1 Å and 2.1 Å, one with Gln143 - 2.7 Å, and one with Gln276 - 3.9 Å). Our results suggest that these compounds may have the potential to exert effects against the VP40 protein. Nonetheless, it is imperative to undertake further comprehensive in vitro and in vivo investigations to confirm their therapeutic utility in treating infected patients.
- Subjects
BOSNIA &; Herzegovina; MARBURG virus; PLANT proteins; NATIVE plants; PLANT species; HEMORRHAGIC fever; VIRAL shedding
- Publication
Genetics & Applications, 2023, p49
- ISSN
2566-2937
- Publication type
Article