Anti-Staphylococcal, Anti-Candida, and Free-Radical Scavenging Potential of Soil Fungal Metabolites: A Study Supported by Phenolic Characterization and Molecular Docking Analysis

• Published in: Current issues in molecular biology 2023-12, Vol.46 (1), p.221-243
• Main Authors: Al Mousa, Amal A, Abouelela, Mohamed E, Al Ghamidi, Nadaa S, Abo-Dahab, Youssef, Mohamed, Hassan, Abo-Dahab, Nageh F, Hassane, Abdallah M A
• Format: Article
• Language: English
• Subjects: anti-candidal; anti-staphylococcus; fungi; molecular docking; phenolics
• ISSN: 1467-3045; 1467-3037; 1467-3045
• DOI: 10.3390/cimb46010016

and are recognized as causative agents in numerous diseases, and the rise of multidrug-resistant strains emphasizes the need to explore natural sources, such as fungi, for effective antimicrobial agents. This study aims to assess the in vitro anti-staphylococcal and anti-candidal potential of ethyl acetate extracts from various soil-derived fungal isolates. The investigation includes isolating and identifying fungal strains as well as determining their antioxidative activities, characterizing their phenolic substances through HPLC analysis, and conducting in silico molecular docking assessments of the phenolics' binding affinities to the target proteins, tyrosyl-tRNA synthetase and secreted aspartic protease 2. Out of nine fungal species tested, two highly potent isolates were identified through ITS ribosomal gene sequencing: AUMC 15447 and AUMC 15444. Results indicated that AUMC 15447 and AUMC 15444 extracts effectively inhibited (concentration range: 25-0.39 mg/mL), with the AUMC 15444 extract demonstrating significant suppression of spp. (concentration range: 3.125-0.39 mg/mL). The AUMC 15447 extract exhibited an IC of 0.47 mg/mL toward DPPH radical-scavenging activity. HPLC analysis of the fungal extracts, employing 18 standards, revealed varying degrees of detected phenolics in terms of their presence and quantities. Docking investigations highlighted rutin as a potent inhibitor, showing high affinity (-16.43 kcal/mol and -12.35 kcal/mol) for tyrosyl-tRNA synthetase and secreted aspartic protease 2, respectively. The findings suggest that fungal metabolites, particularly phenolics, hold significant promise for the development of safe medications to combat pathogenic infections.