Molecular Docking Study of Heterocyclic Compounds for Antifungal Activity Against Granulomatous Amoebic Encephalitis
Our study identified seven unique heterocyclic compounds: 2-(m Tolylthio) Chalcone, chitosan oligosaccharide, and 2-hydroxy chalcone. Six-chloropyridine, 4-naphthoquinone, Thiobenzimidazole, 2-thiobenzoxazole, 6-carboxylic acid ethyl ester, and Anthrimide are probable choices that may be found...
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Krupanidhi College of Pharmacy
2024-11-01
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| Series: | Journal of Pharmaceutical Research |
| Online Access: | https://jopcr.com/articles/molecular-docking-study-of-heterocyclic-compounds-for-antifungal-activity-against-granulomatous-amoebic-encephalitis |
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| author | Thomas Kurian Rani Sebastian |
| author_facet | Thomas Kurian Rani Sebastian |
| author_sort | Thomas Kurian |
| collection | DOAJ |
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Our study identified seven unique heterocyclic compounds: 2-(m Tolylthio) Chalcone, chitosan oligosaccharide, and 2-hydroxy chalcone. Six-chloropyridine, 4-naphthoquinone, Thiobenzimidazole, 2-thiobenzoxazole, 6-carboxylic acid ethyl ester, and Anthrimide are probable choices that may be found in a chemical database. Posaconazole and Isuvuconazole are reference compounds found in a literature study. The isuvuconazole-bound complex of Acanthamoeba castellanii CYP51 of PDBID 6UX0 is the focus of our investigation. Docking simulations were carried out to evaluate these drugs' binding affinity to the Acanthamoeba castellanii CYP51 complex, using Isuvuconazole as the reference compound. Vina Wizard and PyRX software were used to carry out the docking simulations. Anthrimide, the ligand, demonstrated a binding energy of -10.3 kcal/mol in our data, indicating great promise for treating antifungal diseases in the future. Auto dock further validated this value to be -10.2. Further in vivo testing will confirm the findings of this study.
Keywords: Docking, Amoebic, Encephalitis, Heterocyclic, Antifungal, PyRX |
| format | Article |
| id | doaj-art-2dcf9ea4a7e54a93b29bf5930311843f |
| institution | Kabale University |
| issn | 0973-7200 2454-8405 |
| language | English |
| publishDate | 2024-11-01 |
| publisher | Krupanidhi College of Pharmacy |
| record_format | Article |
| series | Journal of Pharmaceutical Research |
| spelling | doaj-art-2dcf9ea4a7e54a93b29bf5930311843f2025-08-21T09:34:08ZengKrupanidhi College of PharmacyJournal of Pharmaceutical Research0973-72002454-84052024-11-0123317417710.18579/jopcr/v23.3.101Molecular Docking Study of Heterocyclic Compounds for Antifungal Activity Against Granulomatous Amoebic EncephalitisThomas KurianRani Sebastian Our study identified seven unique heterocyclic compounds: 2-(m Tolylthio) Chalcone, chitosan oligosaccharide, and 2-hydroxy chalcone. Six-chloropyridine, 4-naphthoquinone, Thiobenzimidazole, 2-thiobenzoxazole, 6-carboxylic acid ethyl ester, and Anthrimide are probable choices that may be found in a chemical database. Posaconazole and Isuvuconazole are reference compounds found in a literature study. The isuvuconazole-bound complex of Acanthamoeba castellanii CYP51 of PDBID 6UX0 is the focus of our investigation. Docking simulations were carried out to evaluate these drugs' binding affinity to the Acanthamoeba castellanii CYP51 complex, using Isuvuconazole as the reference compound. Vina Wizard and PyRX software were used to carry out the docking simulations. Anthrimide, the ligand, demonstrated a binding energy of -10.3 kcal/mol in our data, indicating great promise for treating antifungal diseases in the future. Auto dock further validated this value to be -10.2. Further in vivo testing will confirm the findings of this study. Keywords: Docking, Amoebic, Encephalitis, Heterocyclic, Antifungal, PyRXhttps://jopcr.com/articles/molecular-docking-study-of-heterocyclic-compounds-for-antifungal-activity-against-granulomatous-amoebic-encephalitis |
| spellingShingle | Thomas Kurian Rani Sebastian Molecular Docking Study of Heterocyclic Compounds for Antifungal Activity Against Granulomatous Amoebic Encephalitis Journal of Pharmaceutical Research |
| title | Molecular Docking Study of Heterocyclic Compounds for Antifungal Activity Against Granulomatous Amoebic Encephalitis |
| title_full | Molecular Docking Study of Heterocyclic Compounds for Antifungal Activity Against Granulomatous Amoebic Encephalitis |
| title_fullStr | Molecular Docking Study of Heterocyclic Compounds for Antifungal Activity Against Granulomatous Amoebic Encephalitis |
| title_full_unstemmed | Molecular Docking Study of Heterocyclic Compounds for Antifungal Activity Against Granulomatous Amoebic Encephalitis |
| title_short | Molecular Docking Study of Heterocyclic Compounds for Antifungal Activity Against Granulomatous Amoebic Encephalitis |
| title_sort | molecular docking study of heterocyclic compounds for antifungal activity against granulomatous amoebic encephalitis |
| url | https://jopcr.com/articles/molecular-docking-study-of-heterocyclic-compounds-for-antifungal-activity-against-granulomatous-amoebic-encephalitis |
| work_keys_str_mv | AT thomaskurian moleculardockingstudyofheterocycliccompoundsforantifungalactivityagainstgranulomatousamoebicencephalitis AT ranisebastian moleculardockingstudyofheterocycliccompoundsforantifungalactivityagainstgranulomatousamoebicencephalitis |