In silico admet prediction, molecular docking studies, partial characterization, antioxidant, and antifungal properties of active molecules from <i>Persea americana</i> (Avocado), pulp oil

This study qualitatively and quantitatively investigated the phytochemicals and characterized the oil extracted from the pulp of Persea americana (avocado) pulp oils using Gas Chromatography-Mass Spectrometry (GC-MS). Phytochemical and GC-MS analyses identified key phytochemicals, including fatty acids, esters, and sterols, highlighting the potential health benefits, their antioxidant activities and theirindustrial & pharmaceutical applications. The antioxidant property of the oil was analysed for its free radical scavenging potential using 2, 2’-Azino- bis (3-ethylbenzothiazoline-6-sulfonic acid (ABTS). The ABTS radical scavenging potential compared well with the standard, ascorbic acid with IC50 of 0.317 ± 0.31 μg/mL. At 300 μg/mL, the antioxidant potential of the standard ascorbic acid was 80% whereas the oil had 75% free ABTS radical scavenging activity. A total of twenty compounds were identified with some active major ones docked. Zones Inhibitions (ZI), minimum inhibitory concentration (MIC) and Minimum fungicidal Concentrations of various fungi, via: Aspergillus clavatus (16, 30, 25), Candida tropicalis (14, 25, 25), Candida albicans (17.5, 25, 30), Aspergillus niger (14.5,25, 12.5) and Saccharomyces cerevisiae (17.5, 12.5, 30) respectively showing their anti-fungi ability, thus increase in food shelf life. A molecular docking study was performed on the isolated compounds to examine their binding pattern with Candida albicans dihydrofolate reductase (ID: 4H95) and D-14-sterol reductase (ID: 4QUV). The results showed that all of the compounds had minimum binding energies between -4.6 and -9.0 kcal/mol, with compounds M4, M11, and M14 achieving the best results. The results of the molecular docking analysis and in vitro, antifungal tests showed that the produced compounds could potentially have antibacterial action and could be further refined to function as lead compounds. The results suggest that avocado pulp oil is rich in bioactive compounds, making it valuable for nutritional and pharmaceutical uses.