In-Silico Molecular Docking Studies of Cymbopogon Nardus Compounds against Malarial Targets of Plasmodium falciparum
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2025
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| _version_ | 1866901925878824960 |
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| author | Raghuma, Reddy B, Krishnaveni Mamidala, Estari |
| author_facet | Raghuma, Reddy B, Krishnaveni Mamidala, Estari |
| contents | <p><strong><span lang="EN-IN">ABSTRACT</span></strong></p> <p><span lang="EN-IN"> </span><span>Malaria<span> </span>caused<span> </span>by<span> </span>genus<span> </span>Plasmodium,<span> </span>is<span> </span>a<span> </span>parasite<span> </span>which<span> </span>is<span> </span>the<span> </span>main<span> </span>health<span> </span>issue<span> </span>for<span> </span>humans<span> </span>and about<span> </span>half<span> </span>of<span> </span>the<span> </span>population<span> </span>were<span> </span>suffered.<span> </span>Every<span> </span>year,<span> </span>approximately<span> </span>1.2–2.7<span> </span>million<span> </span>people<span> </span>died due<span> </span>to<span> </span>malaria<span> </span>globally. Therefore,<span> </span>to prevent<span> </span>the<span> </span>spreading<span> </span>of<span> </span>malaria<span> </span>from<span> </span>the<span> </span>glob<span> </span>novel<span> </span>active drugs with specific activities are necessary. The present study aimed to identify novel drug molecule<span> </span>together<span> </span>with<span> </span>the<span> </span>bioinformatic<span> </span>tools<span> </span>for<span> </span>the<span> </span>development<span> </span>of<span> </span>active<span> </span>malarial<span> </span>drugs.<span> </span>After brief study of physiological activity of <em>Plasmodium falciparum </em>few enzymes such as PfGST, PfLDH and PfPKG are involved in the metabolism of the <em>P</em>. <em>falciparum </em>are observed as a target. Thirteen<span> </span>compounds<span> </span>which<span> </span>are<span> </span>components<span> </span>of<span> </span><em>Cymbopogon<span> </span>nardus<span> </span></em>used<span> </span>as<span> </span>ligands<span> </span>were<span> </span>got<span> </span>from the Pub Chem database and docked against the selected enzymes with Autodock software. Some of the compounds Germacrene-D-4-ol, Beta-cubebene, and Elemol showed drug-like characteristics<span> </span>and<span> </span>presents<span> </span>a<span> </span>significant<span> </span>antimalarial<span> </span>action<span> </span>in<span> </span><em>in-silico<span> </span></em>level.<span> </span>Results<span> </span>have<span> </span>outlined the significance of Compounds Germacrene-D-4-ol, Beta-cubebene, and Elemol as a promising antimalarial agent, which can be further evaluated and used for antimalarial drug development</span></p> |
| format | Recurso digital |
| id | zenodo_https___doi_org_10_5281_zenodo_18779083 |
| institution | Zenodo |
| language | eng |
| publishDate | 2025 |
| publisher | Zenodo |
| record_format | zenodo |
| spellingShingle | In-Silico Molecular Docking Studies of Cymbopogon Nardus Compounds against Malarial Targets of Plasmodium falciparum Raghuma, Reddy B, Krishnaveni Mamidala, Estari PfGST, PfLDH, PfPKG, Plasmodium falciparum, Cymbopogon nardus, Autodock <p><strong><span lang="EN-IN">ABSTRACT</span></strong></p> <p><span lang="EN-IN"> </span><span>Malaria<span> </span>caused<span> </span>by<span> </span>genus<span> </span>Plasmodium,<span> </span>is<span> </span>a<span> </span>parasite<span> </span>which<span> </span>is<span> </span>the<span> </span>main<span> </span>health<span> </span>issue<span> </span>for<span> </span>humans<span> </span>and about<span> </span>half<span> </span>of<span> </span>the<span> </span>population<span> </span>were<span> </span>suffered.<span> </span>Every<span> </span>year,<span> </span>approximately<span> </span>1.2–2.7<span> </span>million<span> </span>people<span> </span>died due<span> </span>to<span> </span>malaria<span> </span>globally. Therefore,<span> </span>to prevent<span> </span>the<span> </span>spreading<span> </span>of<span> </span>malaria<span> </span>from<span> </span>the<span> </span>glob<span> </span>novel<span> </span>active drugs with specific activities are necessary. The present study aimed to identify novel drug molecule<span> </span>together<span> </span>with<span> </span>the<span> </span>bioinformatic<span> </span>tools<span> </span>for<span> </span>the<span> </span>development<span> </span>of<span> </span>active<span> </span>malarial<span> </span>drugs.<span> </span>After brief study of physiological activity of <em>Plasmodium falciparum </em>few enzymes such as PfGST, PfLDH and PfPKG are involved in the metabolism of the <em>P</em>. <em>falciparum </em>are observed as a target. Thirteen<span> </span>compounds<span> </span>which<span> </span>are<span> </span>components<span> </span>of<span> </span><em>Cymbopogon<span> </span>nardus<span> </span></em>used<span> </span>as<span> </span>ligands<span> </span>were<span> </span>got<span> </span>from the Pub Chem database and docked against the selected enzymes with Autodock software. Some of the compounds Germacrene-D-4-ol, Beta-cubebene, and Elemol showed drug-like characteristics<span> </span>and<span> </span>presents<span> </span>a<span> </span>significant<span> </span>antimalarial<span> </span>action<span> </span>in<span> </span><em>in-silico<span> </span></em>level.<span> </span>Results<span> </span>have<span> </span>outlined the significance of Compounds Germacrene-D-4-ol, Beta-cubebene, and Elemol as a promising antimalarial agent, which can be further evaluated and used for antimalarial drug development</span></p> |
| title | In-Silico Molecular Docking Studies of Cymbopogon Nardus Compounds against Malarial Targets of Plasmodium falciparum |
| topic | PfGST, PfLDH, PfPKG, Plasmodium falciparum, Cymbopogon nardus, Autodock |
| url | https://doi.org/10.5281/zenodo.18779083 |