Phytochemical Constituents from <i>Globimetula oreophila</i> as Plasmepsin I and II Inhibitors in Antimalarial Drug Discovery: An In Silico Approach
Malaria remains a critical global health challenge, particularly affecting Sub-Saharan Africa. Plasmepsins, vital in hydrolyzing peptide bonds within proteins, present promising targets for antimalarial drugs. Plasmepsins I and II, key aspartic proteases, are crucial in various parasite processes. T...
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2024-11-01
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| author | Dauda Garba Bila Hassan Ali Bashar Bawa Abdullahi Maryam Hamza Asmau Nasiru Yahaya Mohammed Sani Muhammad Garba Magaji Musa Isma’il Abdullahi Aliyu Muhammad Musa Hassan Halimatu Sadiya |
| author_facet | Dauda Garba Bila Hassan Ali Bashar Bawa Abdullahi Maryam Hamza Asmau Nasiru Yahaya Mohammed Sani Muhammad Garba Magaji Musa Isma’il Abdullahi Aliyu Muhammad Musa Hassan Halimatu Sadiya |
| author_sort | Dauda Garba |
| collection | DOAJ |
| description | Malaria remains a critical global health challenge, particularly affecting Sub-Saharan Africa. Plasmepsins, vital in hydrolyzing peptide bonds within proteins, present promising targets for antimalarial drugs. Plasmepsins I and II, key aspartic proteases, are crucial in various parasite processes. This study investigates the inhibitory properties of quercetin, quercetrin, dihydrostilbene, 4′-methoxy-isoliquiritigenin, and stigmasterol from <i>Globimetula oreophila</i> on plasmepsins through in silico techniques, including ADME predictions and molecular docking. Results reveal strong interactions of these compounds with active site residues, with quercetrin and stigmasterol displaying notable binding affinities. These findings suggest the potential of <i>G. oreophila</i> metabolites as potent plasmepsin inhibitors, offering prospects for malaria treatment and prevention. |
| format | Article |
| id | doaj-art-2f311cef296b4db0a87144d103ff5a4d |
| institution | Kabale University |
| issn | 2673-4583 |
| language | English |
| publishDate | 2024-11-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Chemistry Proceedings |
| spelling | doaj-art-2f311cef296b4db0a87144d103ff5a4d2025-08-20T03:27:13ZengMDPI AGChemistry Proceedings2673-45832024-11-011614210.3390/ecsoc-28-20220Phytochemical Constituents from <i>Globimetula oreophila</i> as Plasmepsin I and II Inhibitors in Antimalarial Drug Discovery: An In Silico ApproachDauda Garba0Bila Hassan Ali1Bashar Bawa2Abdullahi Maryam3Hamza Asmau Nasiru4Yahaya Mohammed Sani5Muhammad Garba Magaji6Musa Isma’il Abdullahi7Aliyu Muhammad Musa8Hassan Halimatu Sadiya9Department of Pharmaceutical and Medicinal Chemistry, University of Abuja, Abuja 900105, NigeriaDepartment of Pharmaceutical and Medicinal Chemistry, Ahmadu Bello University, Zaria 810107, NigeriaNational Agency for Food and Drug Administration and Control, Gusau 900288, NigeriaDepartment of Pharmaceutical and Medicinal Chemistry, Ahmadu Bello University, Zaria 810107, NigeriaDepartment of Pharmaceutical and Medicinal Chemistry, Ahmadu Bello University, Zaria 810107, NigeriaDepartment of Pharmaceutical and Medicinal Chemistry, Ahmadu Bello University, Zaria 810107, NigeriaDepartment of Pharmacology and Therapeutics, Ahmadu Bello University, Zaria 810107, NigeriaDepartment of Pharmaceutical and Medicinal Chemistry, University of Abuja, Abuja 900105, NigeriaDepartment of Pharmaceutical and Medicinal Chemistry, Ahmadu Bello University, Zaria 810107, NigeriaDepartment of Pharmaceutical and Medicinal Chemistry, Ahmadu Bello University, Zaria 810107, NigeriaMalaria remains a critical global health challenge, particularly affecting Sub-Saharan Africa. Plasmepsins, vital in hydrolyzing peptide bonds within proteins, present promising targets for antimalarial drugs. Plasmepsins I and II, key aspartic proteases, are crucial in various parasite processes. This study investigates the inhibitory properties of quercetin, quercetrin, dihydrostilbene, 4′-methoxy-isoliquiritigenin, and stigmasterol from <i>Globimetula oreophila</i> on plasmepsins through in silico techniques, including ADME predictions and molecular docking. Results reveal strong interactions of these compounds with active site residues, with quercetrin and stigmasterol displaying notable binding affinities. These findings suggest the potential of <i>G. oreophila</i> metabolites as potent plasmepsin inhibitors, offering prospects for malaria treatment and prevention.https://www.mdpi.com/2673-4583/16/1/42<i>Globimetula oreophila</i>malariamolecular docking<i>Plasmoidum falciparum</i>phytochemicalsplasmepsin |
| spellingShingle | Dauda Garba Bila Hassan Ali Bashar Bawa Abdullahi Maryam Hamza Asmau Nasiru Yahaya Mohammed Sani Muhammad Garba Magaji Musa Isma’il Abdullahi Aliyu Muhammad Musa Hassan Halimatu Sadiya Phytochemical Constituents from <i>Globimetula oreophila</i> as Plasmepsin I and II Inhibitors in Antimalarial Drug Discovery: An In Silico Approach Chemistry Proceedings <i>Globimetula oreophila</i> malaria molecular docking <i>Plasmoidum falciparum</i> phytochemicals plasmepsin |
| title | Phytochemical Constituents from <i>Globimetula oreophila</i> as Plasmepsin I and II Inhibitors in Antimalarial Drug Discovery: An In Silico Approach |
| title_full | Phytochemical Constituents from <i>Globimetula oreophila</i> as Plasmepsin I and II Inhibitors in Antimalarial Drug Discovery: An In Silico Approach |
| title_fullStr | Phytochemical Constituents from <i>Globimetula oreophila</i> as Plasmepsin I and II Inhibitors in Antimalarial Drug Discovery: An In Silico Approach |
| title_full_unstemmed | Phytochemical Constituents from <i>Globimetula oreophila</i> as Plasmepsin I and II Inhibitors in Antimalarial Drug Discovery: An In Silico Approach |
| title_short | Phytochemical Constituents from <i>Globimetula oreophila</i> as Plasmepsin I and II Inhibitors in Antimalarial Drug Discovery: An In Silico Approach |
| title_sort | phytochemical constituents from i globimetula oreophila i as plasmepsin i and ii inhibitors in antimalarial drug discovery an in silico approach |
| topic | <i>Globimetula oreophila</i> malaria molecular docking <i>Plasmoidum falciparum</i> phytochemicals plasmepsin |
| url | https://www.mdpi.com/2673-4583/16/1/42 |
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