Chemical profiling By LCHRMS, antioxidant potential, enzyme inhibition, molecular docking and molecular dynamics simulations of <i>Acantholimon acerosum</i>

The principal objective of this study is to evaluate phenolic content and biological activity in vitro and silico properties of A. acerosum (Willd.) Boiss. subsp. acerosum's (A. acerosum). The antioxidant activity of A. acerosum was assessed in a variety of bioanalytical methods. Strong antioxidant activity was shown for both water (WEAA) and ethanol (EEAA) extracts of the aerial parts of A. Acerosum. Also, it was shown that hyperoside is the most prevalent phenolic compound in EEAA (12,940.83 mg kg(-1)) and WEAA (5409.67 mg kg(-1)) by LCHRMS. The enzyme inhibitory abilities of the EEAA were then realised. The IC50 values of EEAA against acetylcholinesterase (AChE) (E.C.3.1.1.7), alpha-glycosidase (E.C.3.2.1.20), and alpha-amylase (E.C.3.2.1.1) were determined as 1.828 mu g mL(-1), 0.615 mu g mL(-1), and 1.081 mu g mL(-1), respectively. Subsequently, the alpha-amylase, alpha-glycosidase, and AChE enzymes were subjected to molecular docking and molecular dynamic interactions using major compounds of EEAA as ligands. High enzyme-inhibiting properties of EEAA were also determined in silico. It has been reported that numerous traditional and contemporary medical applications of A. acerosum. It can be said that the effective antioxidant results obtained in our study are the basis of previously performed traditional or contemporary medical practices.

Journal

JOURNAL OF MOLECULAR STRUCTURE

Year

2025

Volume

1321

ISSN

0022-2860

eISSN

1872-8014

DOI

10.1016/j.molstruc.2024.140124

WoS UID

WOS:001327674600001