Phytochemical profiling, antioxidant activities and in vitro/in silico enzyme inhibitory potentials of apricot cultivars grown in Iğdır/Turkey

Abstract

• Phytochemical composition and bioactivities of apricot cultivars was studied. • Apricot methanol extracts exhibited remarkable antioxidant activity . • The apricot extracts showed variable inhibitory effects on enzymes. • Apricot fruits are a rich source of secondary metabolites , especially rutin . • Rutin showed the best inhibitory effect on CAII according to in silico studies. Phenolic profile, total phenolic content (TPC), antioxidant activity and carbonic anhydrase (CA) and urease inhibition potentials of fresh and dried fruit extracts of four main apricot cultivars (‘Şalak’, ‘Teberze’, ‘Ordubat’ and ‘Zerdali’ grown in Iğdır/Turkey) were searched for the first time. Besides, the interaction of identified phenolic compounds with CA and urease was determined in silico to illuminate their inhibition mechanisms on these enzymes for the first time. The phenolic profile was determined by RP-HPLC-DAD as gallic acid, protocatechuic acid, catechin, chlorogenic acid, syringic acid, epicatechin, and rutin . Rutin (15.943 ± 0.638 - 696.554 ± 58.947 µg/g sample) was most abundant in all apricot cultivars. The fruit of the Şalak cultivar had high radical scavenging potentials (SC 50 : 0.4600 ± 0.002 mg/mL for DPPH; SC 50 :0.2746 ± 0.003 mg/mL for ABTS) and the fruit of the Zerdali cultivar had the highest levels of TPCs (456.482 ± 4.243 mg GAE/100 g). The methanol extracts exhibited the highest antioxidant activity in DPPH, FRAP, and TPC. The apricot extracts showed significant inhibitory activity against CA and urease. Among the phenolic compounds, chlorogenic acid, catechin, and rutin showed the highest binding affinity towards both enzymes in silico , especially rutin (-8.4 kcal/mol) has the best inhibitor potential on CAII. Consequently, apricots grown in Iğdır have the potential for different usage areas due to their bioactive content. The present findings suggest that apricot extracts appear to be promising inhibitors of CAII and urease and may be further investigated for the management of several diseases.