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* Corresponding Author
Antifungal Activities of Phytochemicals from Annona muricate (Sour Sop): Molecular Docking and Chemoinformatics Approach
https://doi.org/10.22146/mot.77380 Misbaudeen Abdul-Hammed(1*), Ibrahim Adedotun Olaide(2), Hadijat Motunrayo Adegoke(3), Monsurat Olajide(4), Oluwasegun Johnson Osilade(5), Tolulope Irapada Afolabi(6), Adelayo Idayat Abdul-Hammed(7)
(1) Computational and Biophysical Chemistry Unit, Department of Pure and Applied Chemistry, Ladoke Akintola University of Technology, LAUTECH, Ogbomoso, Oyo State
(2) Computational and Biophysical Chemistry Unit, Department of Pure and Applied Chemistry, Ladoke Akintola University of Technology, LAUTECH, Ogbomoso, Oyo State
(3) 1) 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 State
(4) 1) 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 State
(5) Computational and Biophysical Chemistry Unit, Department of Pure and Applied Chemistry, Ladoke Akintola University of Technology, LAUTECH, Ogbomoso, Oyo State
(6) Computational and Biophysical Chemistry Unit, Department of Pure and Applied Chemistry, Ladoke Akintola University of Technology, LAUTECH, Ogbomoso, Oyo State
(7) 1) 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 State
(*) Corresponding Author
Abstract
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.
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DOI: https://doi.org/10.22146/mot.77380
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Faculty of Pharmacy
Universitas Gadjah Mada