Sage (Salvia macrochlamys): LC-HRMS for phytochemical analysis, cytotoxicity, enzyme inhibition, antioxidant activity, molecular docking and molecular dynamics simulations


Kızıltaş H., Ortaakarsu A. B., Bingöl Z., Gören A. C., Pınar S. M., GÜLÇİN İ.

Plant Biosystems, 2024 (SCI-Expanded) identifier

  • Publication Type: Article / Article
  • Publication Date: 2024
  • Doi Number: 10.1080/11263504.2024.2386337
  • Journal Name: Plant Biosystems
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Agricultural & Environmental Science Database, BIOSIS, CAB Abstracts, Environment Index, Veterinary Science Database
  • Keywords: antioxidant activity, cytotoxicity, enzyme inhibition, molecular docking, molecular dynamics, Salvia macrochlamys
  • Gazi University Affiliated: Yes

Abstract

This study primarily aims to evaluate the phenolic content and biological activity of Salvia macrochlamys both in vitro and in silico. The antioxidant activities of Salvia macrochlamys were assessed using various methods. Additionally, cytotoxic effects and the α-amylase, α-glucosidase, and acetylcholinesterase (AChE) enzyme inhibitory abilities of ethanolic extract of the aerial parts of Salvia macrochlamys (EESM) were evaluated. Then, the molecular docking interactions and molecular dynamic calculations of EESM against α-amylase, α-glycosidase, and AChE enzymes were carried out. High antioxidant activity was determined in both ethanol and water extracts. The IC50 values of EESM against AChE (EC 3.1.1.7), α-glycosidase (E.C.3.2.1.20), and α-amylase (E.C.3.2.1.1) were determined as 1.622 μg/mL, 0.530 μg/mL, and 1.320 μg/mL, respectively. High enzyme-inhibiting properties of EESM were determined in also in silico. Rosmarinic acid was identified as one of the most abundant phenolic compounds in both EESM and water extract of the aerial parts of Salvia macrochlamys (WESM) (3919.65 mg/kg and 10520.77 mg/kg, respectively). Their high level of flavonoids and phenolics, as well as the potent antioxidant and enzyme-inhibitory properties displayed by extracts, may contribute to broadening the use of Salvia macrochlamys in both traditional and modern therapeutic applications.