Molecular docking analysis of an isoflavone derivative with the protein phosphatase 1 from Leishmania donovani |
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Authors: | Rahila Qureshi Malini Devi Alaparthi Prathyusha Sai Eligati Syed Rizwan Hasan Razvi Komal Paresh Walvekar Mohammad Afraa Someswar Rao Sagurthi |
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Affiliation: | 1.Drug Design & Molecular Medicine Laboratory, Department of Genetics & Biotechnology, Osmania University, Hyderabad, Telangana-500007, India |
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Abstract: | 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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Keywords: | Leishmania donovani, Resistance, Protein phosphatase 1, Isoflavonoids Docking |
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