Determination of Pomological and Chemical Properties and Molecular Docking Analysis of Crataegus orientalis and Crataegus orientalis subsp. orientalis Species and Subspecies in Sandıklı (Afyonkarahisar)

This study investigates the pomological, chemical, and molecular properties of Crataegus orientalis and Crataegus orientalis subsp. orientalis genotypes grown in the Sandıklı region of Afyonkarahisar, Türkiye. A total of ten genotypes were evaluated based on fruit dimensions, antioxidant activities, organic acid contents, and molecular docking properties. Pomological characteristics, including fruit width, length, and weight, were measured. The fruit weight ranged between 1.78 g-1 and 6.30 g-1, fruit width varied from 11.74 mm to 15.75 mm, and fruit length ranged between 13.26 mm and 23.18 mm, highlighting significant differences among genotypes. Chemical analyses revealed notable variations in antioxidant and phenolic contents among genotypes. The pH values ranged from 2.63 to 3.12, and DPPH radical scavenging activity was observed between 10.3% and 45.0%. Total phenolic content varied from 17.20 µg GAE 100 g-1 to 49.70 µg GAE 100 g-1, while total flavonoid content ranged from 63 mg CE 100 g-1 to 348 mg CE 100 g-1, demonstrating considerable diversity in antioxidant capacities among genotypes. Organic acid analyses also revealed significant differences in the levels of citric acid, malic acid, succinic acid, and ascorbic acid. Citric acid content ranged from 86.14 mg 100 g-1 to 91.05 mg 100 g-1, while malic acid content was measured between 739 mg 100 g-1 and 821 mg 100 g-1. Succinic acid levels varied from 287.9 mg 100 g-1 to 301.7 mg 100 g-1, and ascorbic acid content ranged from 63.9 mg 100 g-1 to 70.25 mg 100 g-1. These organic acids were correlated with biological activities, contributing to the understanding of the potential therapeutic effects of these genotypes. Molecular docking studies assessed the potential interactions of ascorbic acid, citric acid, malic acid, and succinic acid with the human erythrocyte catalase enzyme. Simulation results indicated binding energies of -6.8 kcal mol-1 for ascorbic acid, -6.5 kcal mol-1 for citric acid, -5.1 kcal mol-1 for malic acid, and -4.9 kcal mol-1 for succinic acid. These findings highlight the richness of Crataegus genotypes in phenolic and flavonoid content, supported by their strong antioxidant activities. The strong interactions of compounds such as ascorbic acid and citric acid with the catalase enzyme suggest that these genotypes hold promise as natural t