Antifungal Activities of Phytochemicals from Annona muricate (Sour Sop): Molecular Docking and Chemoinformatics Approach

Misbaudeen Abdul-Hammed (Computational and Biophysical Chemistry Unit, Department of Pure and Applied Chemistry, Ladoke Akintola University of Technology, LAUTECH, Ogbomoso, Oyo State)
Ibrahim Adedotun Olaide (Computational and Biophysical Chemistry Unit, Department of Pure and Applied Chemistry, Ladoke Akintola University of Technology, LAUTECH, Ogbomoso, Oyo State)
Hadijat Motunrayo Adegoke (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)
Monsurat Olajide (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)
Oluwasegun Johnson Osilade (Computational and Biophysical Chemistry Unit, Department of Pure and Applied Chemistry, Ladoke Akintola University of Technology, LAUTECH, Ogbomoso, Oyo State)
Tolulope Irapada Afolabi (Computational and Biophysical Chemistry Unit, Department of Pure and Applied Chemistry, Ladoke Akintola University of Technology, LAUTECH, Ogbomoso, Oyo State)
Adelayo Idayat Abdul-Hammed (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, Og)

Majalah Obat Tradisional
Vol 27, No 3 (2022)

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.