Molecular docking analysis of an isoflavone derivative with the protein phosphatase 1 from Leishmania donovani

Leishmaniasis is one of the most neglected diseases with high morbidity and mortality rate. Severe side effects with existing drug and lack of proper vaccine encouraged us to design alternative models to combat the disease. We showed that PP1 of Leishmania donovani mediates immunomodulation in host...

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Detalles Bibliográficos
Autores principales: Qureshi, Rahila, Alaparthi, Malini Devi, Eligati, Prathyusha Sai, Hasan Razvi, Syed Rizwan, Walvekar, Komal Paresh, Afraa, Mohammad, Sagurthi, Someswar Rao
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Biomedical Informatics 2020
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8573454/
https://www.ncbi.nlm.nih.gov/pubmed/34803271
http://dx.doi.org/10.6026/97320630016942
Descripción
Sumario:Leishmaniasis is one of the most neglected diseases with high morbidity and mortality rate. Severe side effects with existing drug and lack of proper vaccine encouraged us to design alternative models to combat the disease. We showed that PP1 of Leishmania donovani mediates immunomodulation in host macrophages needed for parasite survival. Therefore, it is of interest to report the molecular docking analysis of 512 isoflavone derivatives with the phosphatase 1 protein from Leishmania donovani to highlight compound 362 (5-hydroxy-5-{9-[2-methoxy-2-(2-methylfuran-3-yl) ethyl]-1H, 3H, 4H, 10bH-pyrano[4,3-c]chromen-3-yl}pentanoic acid) having good binding features and acceptable ADMET properties for further consideration.

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