Antifungal Activities of Phytochemicals from Annona muricate (Sour Sop): Molecular Docking and Chemoinformatics Approach
Fungal infection has become a persistent problem in humans and is sometimes life-threatening in immune-compromised individuals. This work aims to study phytochemicals from Annona muricata (sour sop) as probable antifungal agents against Candida albicans sterol 14α-demethylase target receptor by Comp...
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| Format: | Article |
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Universitas Gadjah Mada
2022-12-01
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| Series: | Majalah Obat Tradisional |
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| Online Access: | https://jurnal.ugm.ac.id/TradMedJ/article/view/77380 |
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| author | Misbaudeen Abdul-Hammed Ibrahim Adedotun Olaide Hadijat Motunrayo Adegoke Monsurat Olajide Oluwasegun Johnson Osilade Tolulope Irapada Afolabi Adelayo Idayat Abdul-Hammed |
| author_facet | Misbaudeen Abdul-Hammed Ibrahim Adedotun Olaide Hadijat Motunrayo Adegoke Monsurat Olajide Oluwasegun Johnson Osilade Tolulope Irapada Afolabi Adelayo Idayat Abdul-Hammed |
| author_sort | Misbaudeen Abdul-Hammed |
| collection | DOAJ |
| description | Fungal infection has become a persistent problem in humans and is sometimes life-threatening in immune-compromised individuals. This work aims to study phytochemicals from Annona muricata (sour sop) as probable antifungal agents against Candida albicans sterol 14α-demethylase target receptor by Computer Aided-Drug Design (CADD) approach using voriconazole and fluconazole as standard drugs. A modern method of drug discovery by molecular docking and chemoinformatics was used to screen 131 isolated phytochemicals with medicinal properties from Annona muricata against Candida albicans ‘sterol 14α-demethylase, a prominent target receptor for most anti-fungal drugs, towards the development of new anti-fungal therapeutic agents and a new approach to treat patients with fungal infections. The compounds were all subjected to analyses like ADMET, drug-likeness, bioactivity, oral-bioavailability and PASS. The results of the docking simulation and chemoinformatics analyses showed that muricin M (-7.9 kcal/mol), chlorogenic acid (-8.2 kcal/mol), roseoside (-8.5 kcal/mol) and caffeoylquinic acid (-8.1 kcal/mol) are potential drug candidates for treating fungal infections due to their excellent properties such as binding affinities, ADMET profile, drug-likeness, bioactivity, binding mode and interactions with the target receptor. Thus, muricin M, chlorogenic acid, roseoside and caffeoylquinic acid are recommended for further analyses towards the development of further antifungal drugs. |
| first_indexed | 2024-03-12T21:01:13Z |
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| institution | Directory Open Access Journal |
| issn | 1410-5918 2406-9086 |
| language | English |
| last_indexed | 2025-03-21T01:15:33Z |
| publishDate | 2022-12-01 |
| publisher | Universitas Gadjah Mada |
| record_format | Article |
| series | Majalah Obat Tradisional |
| spelling | doaj.art-9bd2cbc6bb2044d580a35b8202455fde2024-08-03T03:01:53ZengUniversitas Gadjah MadaMajalah Obat Tradisional1410-59182406-90862022-12-0127321823010.22146/mot.7738032831Antifungal Activities of Phytochemicals from Annona muricate (Sour Sop): Molecular Docking and Chemoinformatics ApproachMisbaudeen Abdul-Hammed0Ibrahim Adedotun Olaide1Hadijat Motunrayo Adegoke2Monsurat Olajide3Oluwasegun Johnson Osilade4Tolulope Irapada Afolabi5Adelayo Idayat Abdul-Hammed6Computational and Biophysical Chemistry Unit, Department of Pure and Applied Chemistry, Ladoke Akintola University of Technology, LAUTECH, Ogbomoso, Oyo StateComputational and Biophysical Chemistry Unit, Department of Pure and Applied Chemistry, Ladoke Akintola University of Technology, LAUTECH, Ogbomoso, Oyo State1) Computational and Biophysical Chemistry Unit, Department of Pure and Applied Chemistry, Ladoke Akintola University of Technology, LAUTECH, Ogbomoso, Oyo State 2) Genomics Unit, Helix Biogen Institute, Ogbomoso, Oyo State1) Computational and Biophysical Chemistry Unit, Department of Pure and Applied Chemistry, Ladoke Akintola University of Technology, LAUTECH, Ogbomoso, Oyo State 2) Department of Chemical Sciences, Crescent University, Abeokuta, Ogun StateComputational and Biophysical Chemistry Unit, Department of Pure and Applied Chemistry, Ladoke Akintola University of Technology, LAUTECH, Ogbomoso, Oyo StateComputational and Biophysical Chemistry Unit, Department of Pure and Applied Chemistry, Ladoke Akintola University of Technology, LAUTECH, Ogbomoso, Oyo State1) Computational and Biophysical Chemistry Unit, Department of Pure and Applied Chemistry, Ladoke Akintola University of Technology, LAUTECH, Ogbomoso, Oyo State 2) Department of Computer Science, Ladoke Akintola University of Technology, LAUTECH, Ogbomoso, Oyo StateFungal infection has become a persistent problem in humans and is sometimes life-threatening in immune-compromised individuals. This work aims to study phytochemicals from Annona muricata (sour sop) as probable antifungal agents against Candida albicans sterol 14α-demethylase target receptor by Computer Aided-Drug Design (CADD) approach using voriconazole and fluconazole as standard drugs. A modern method of drug discovery by molecular docking and chemoinformatics was used to screen 131 isolated phytochemicals with medicinal properties from Annona muricata against Candida albicans ‘sterol 14α-demethylase, a prominent target receptor for most anti-fungal drugs, towards the development of new anti-fungal therapeutic agents and a new approach to treat patients with fungal infections. The compounds were all subjected to analyses like ADMET, drug-likeness, bioactivity, oral-bioavailability and PASS. The results of the docking simulation and chemoinformatics analyses showed that muricin M (-7.9 kcal/mol), chlorogenic acid (-8.2 kcal/mol), roseoside (-8.5 kcal/mol) and caffeoylquinic acid (-8.1 kcal/mol) are potential drug candidates for treating fungal infections due to their excellent properties such as binding affinities, ADMET profile, drug-likeness, bioactivity, binding mode and interactions with the target receptor. Thus, muricin M, chlorogenic acid, roseoside and caffeoylquinic acid are recommended for further analyses towards the development of further antifungal drugs.https://jurnal.ugm.ac.id/TradMedJ/article/view/77380chemoinformaticsphytochemicalsannona muricatafungal infectioncandida albicans |
| spellingShingle | Misbaudeen Abdul-Hammed Ibrahim Adedotun Olaide Hadijat Motunrayo Adegoke Monsurat Olajide Oluwasegun Johnson Osilade Tolulope Irapada Afolabi Adelayo Idayat Abdul-Hammed Antifungal Activities of Phytochemicals from Annona muricate (Sour Sop): Molecular Docking and Chemoinformatics Approach Majalah Obat Tradisional chemoinformatics phytochemicals annona muricata fungal infection candida albicans |
| title | Antifungal Activities of Phytochemicals from Annona muricate (Sour Sop): Molecular Docking and Chemoinformatics Approach |
| title_full | Antifungal Activities of Phytochemicals from Annona muricate (Sour Sop): Molecular Docking and Chemoinformatics Approach |
| title_fullStr | Antifungal Activities of Phytochemicals from Annona muricate (Sour Sop): Molecular Docking and Chemoinformatics Approach |
| title_full_unstemmed | Antifungal Activities of Phytochemicals from Annona muricate (Sour Sop): Molecular Docking and Chemoinformatics Approach |
| title_short | Antifungal Activities of Phytochemicals from Annona muricate (Sour Sop): Molecular Docking and Chemoinformatics Approach |
| title_sort | antifungal activities of phytochemicals from annona muricate sour sop molecular docking and chemoinformatics approach |
| topic | chemoinformatics phytochemicals annona muricata fungal infection candida albicans |
| url | https://jurnal.ugm.ac.id/TradMedJ/article/view/77380 |
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