Abstract

PHYTOCHEMICAL SCREENING, HPLC PROFILING OF QUERCETIN AND MOLECULAR DOCKING ASSESSMENT OF SECHIUM EDULE FRUIT FOR ITS POTENTIAL RELEVANCE IN ALCOHOL-ASSOCIATED LIVER DISEASE

V. Mangayarkarasi*, T. Gopala Krishnan, J. Jayakaleswaran, T. Kishore, K. Mohana Meena, Dheena Dhayalan P.

ABSTRACT

Alcohol-associated liver disease (ALD) is a progressive hepatic disorder associated with prolonged and excessive alcohol exposure and is characterized by oxidative stress, inflammation and structural liver injury. The present study investigated the phytochemical profile, physicochemical characteristics, chromatographic detection of quercetin and in-silico interaction of quercetin with aldehyde dehydrogenase 2 (ALDH2) using Sechium edule (chayote) fruit. The dried fruit powder was extracted by cold maceration using hydroalcoholic, acetone and ethyl acetate solvents. Preliminary phytochemical screening indicated the presence of several secondary and primary metabolites, with flavonoids detected in all three extracts. The crude drug showed total ash of 4%, water-soluble ash of 1% and acid-insoluble ash of 2%. Extractive values were 10.1% for water, 6.4% for acetone and 3.26% for ethyl acetate. Reverse-phase HPLC using a C18 column and UV detection at 370 nm produced a quercetin peak at approximately 5.3 min in the standard and in all three extracts, supporting the presence of quercetin. The recorded mean retention time of the quercetin standard was 5.2803 min with a %RSD of 0.09 for retention time, while the ethyl acetate extract showed a mean retention time of 5.3250 min. Molecular docking of quercetin against ALDH2 using CB-Dock2 produced Vina scores ranging from −7.6 to −8.9 kcal/mol across the reported cavities, with the strongest reported scores of −8.9 kcal/mol. These findings provide preliminary analytical and computational evidence supporting further investigation of S. edule and its quercetin content in the context of alcohol-related oxidative liver injury. However, biological validation and a fully validated quantitative HPLC method are required before therapeutic conclusions can be drawn.

Keywords: Sechium edule; chayote; quercetin; alcohol-associated liver disease; HPLC; phytochemical screening; ALDH2; molecular docking.