Antileishmanial phytochemical phenolics: Molecular docking to potential protein targets |
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| Affiliation: | 1. Department of Chemistry & Biochemistry, Jackson State University, Jackson, MS 39217, USA;2. Department of Chemistry, University of Alabama in Huntsville, Huntsville, AL 35899, USA;1. Department of Biotechnology, Faculty of Chemical and Life Sciences, Abdul Wali Khan University Mardan, Pakistan;2. Departamento de Fisiologia e Biofísica, Proragma de Pós-graduaçãoemFisiologia e Farmacologia, Instituo de CiênciasBiologicas, Universidade Federal de Minas Gerais, Av. Antônio Carlos 6627, Belo Horizonte, 312.70-901, Minas Gerais, Brazil;3. Department of Biotechnology, Faculty of Biological Sciences, Quaid-i-Azam University, Islamabad, Pakistan;4. Department of Animal Sciences, Faculty of Biological Sciences, Quaid-i-Azam University, Islamabad, Pakistan;5. Sulaiman Bin Abdullah Aba Al Khail Centre for Interdisciplinary Research in Basic Sciences, International Islamic University, Islamabad 44000, Pakistan;1. Pharmaceutical and Medicinal Chemistry Laboratory, Department of Pharmaceutical Sciences, Federal University of Santa Catarina, Florianópolis, 88040-900 SC, Brazil;2. Protozoology Laboratory, Department of Microbiology, Immunology and Parasitology, Federal University of Santa Catarina, Florianópolis, 88040-900 SC, Brazil;1. Department of Clinical Pharmacy, Institute for Research and Medical Consultations (IRMC), Imam Abdulrahman Bin Faisal University, P.O. Box 1982, Dammam 31441, Saudi Arabia;2. Department of Chemistry, Hazara University, Mansehra 21300, Pakistan;3. Department of Biochemistry, Abdul Wali Khan University Mardan, Mardan 23200, Pakistan;4. Atta-ur-Rahman Institute for Natural Product Discovery, Universiti Teknologi MARA (UiTM), Puncak Alam Campus, 42300 Bandar Puncak Alam, Selangor D.E., Malaysia;5. College of Computer Science & Information Technology (CCSIT), Imam Abdulrahman Bin Faisal University, P.O. Box 1982, Dammam 31441, Saudi Arabia |
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| Abstract: | A molecular docking analysis has been carried out to examine potential Leishmania protein targets of antiprotozoal plant-derived polyphenolic compounds. A total of 352 phenolic phytochemicals, including 10 aurones, six cannabinoids, 34 chalcones, 20 chromenes, 52 coumarins, 92 flavonoids, 41 isoflavonoids, 52 lignans, 25 quinones, eight stilbenoids, nine xanthones, and three miscellaneous phenolic compounds, were used in the virtual screening study using 24 Leishmania enzymes (52 different protein structures from the Protein Data Bank). Noteworthy protein targets were Leishmania dihydroorotate dehydrogenase, N-myristoyl transferase, phosphodiesterase B1, pteridine reductase, methionyl-tRNA synthetase, tyrosyl-tRNA synthetase, uridine diphosphate-glucose pyrophosphorylase, nicotinamidase, and glycerol-3-phosphate dehydrogenase. Based on in-silico analysis of antiparasitic polyphenolics in this study, two aurones, one chalcone, five coumarins, six flavonoids, one isoflavonoid, three lignans, and one stilbenoid, can be considered to be promising drug leads worthy of further investigation. |
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| Keywords: | Aurone Chalcone Coumarin Flavonoid Lignan Stilbenoid |
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