Bioactive phenolic contents of<i> Scorzonera</i><i> ketzkhowelii</i> Sosn. ex Grossh. (Asteraceae) with comprehensive<i> in</i><i> vitro</i> and<i> in</i><i> silico</i> studies


Goc F., Sari A., ŞENOL H., Ozsoy N., MAKBUL S., ÇOŞKUNÇELEBİ K.

JOURNAL OF MOLECULAR STRUCTURE, vol.1322, 2025 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 1322
  • Publication Date: 2025
  • Doi Number: 10.1016/j.molstruc.2024.140436
  • Journal Name: JOURNAL OF MOLECULAR STRUCTURE
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core, Chimica, Compendex, INSPEC
  • Karadeniz Technical University Affiliated: Yes

Abstract

This study explores the antioxidant, anti-inflammatory, and anticholinesterase properties of extracts from the natural plant Scorzonera ketzkhowelii for the first time. Additionally, it focuses on isolating phenolic compounds from the ethyl acetate sub-extract, elucidating their structures, and investigating their in-silico bioactivities. Twelve phenolic compounds were isolated and characterized from the ethyl acetate sub-extracts, including hydrangenol (1), 4-hydroxybenzaldehyde (2), luteolin (3), esculin (4), 3-O-caffeoylquinic acid ethyl ester (5), 3O-caffeoylquinic acid methyl ester (6), kaempferol 3-O-beta-glucopyranoside (7), quercetin 3-O-alpha-arabinopyranoside (8), 3,5-di-O-caffeoylquinic acid ethyl ester (9), thunberginol F 7-O-beta-D-glucopyranoside (10), hydrangeic acid 4 '-O-beta-D-glucopyranoside (11), and 3-O-caffeoylquinic acid (12). The ethyl acetate sub-extracts from both aerial and subaerial parts demonstrated exceptional radical scavenging activity. Moreover, all fractions exhibited potent inhibition against COX-I and COX-II enzymes, with notable inhibitory effects observed in the ethyl acetate and dichloromethane sub-extracts against AChE. Additionally, the inhibitory effects of these compounds were assessed against various biological targets, including TNF alpha, COX-I, COX-II, human CYP450, and hAChE, through molecular docking studies. According to the molecular docking and dynamics studies, compound 9 emerged as particularly noteworthy across all complexes, exhibiting stable binding modes and promising interactions with key residues involved in inhibition.