Phytochemical Composition, In Vitro Antimicrobial, Antioxidant, and Enzyme Inhibition Activities, and In Silico Molecular Docking and Dynamics Simulations of Centaurea lycaonica: A Computational and Experimental Approach.


Fatullayev H., Paşayeva L., Celik İ., İnce U., Tugay O.

ACS omega, cilt.8, sa.25, ss.22854-22865, 2023 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 8 Sayı: 25
  • Basım Tarihi: 2023
  • Doi Numarası: 10.1021/acsomega.3c01819
  • Dergi Adı: ACS omega
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Directory of Open Access Journals
  • Sayfa Sayıları: ss.22854-22865
  • Erciyes Üniversitesi Adresli: Evet

Özet

Centaurealycaonica is a local endemic species from the Centaurea L. genus. The Centaurea species has a wide range of usage in treatingdiseases in folk medicine. There are limited biological activity studieson this species in the literature. This study investigated enzymeinhibition and antimicrobial activity, antioxidant effect, and chemicalcontent of extract and fractions of C. lycaonica. Enzyme inhibition activity was tested by alpha-amylase, alpha-glucosidase,and tyrosinase enzyme inhibition methods and antimicrobial activityby the microdilution method. The antioxidant activity was investigatedusing DPPH center dot, ABTS(center dot+), and FRAPtests. The chemical content was determined by LC-MS/MS. The methanolextract showed the highest activity for alpha-glucosidase and alpha-amylase,even surpassing the positive control acarbose, with IC50 values of 56.333 +/- 0.986 and 172.800 +/- 0.816 mu g/mL,respectively. Additionally, the ethyl acetate fraction also exhibitedhigh activity for alpha-amylase with an IC50 value of204.067 +/- 1.739 mu g/mL and tyrosinase with an IC50 value of 213.900 +/- 1.553 mu g/mL. Moreover, this extractand fraction were found to have the highest total phenolic and flavonoidcontents and antioxidant activity. Additionally, LC-MS/MS analysesof active extract and fraction revealed mainly the presence of phenoliccompounds and flavonoids. In silico molecular dockingand molecular dynamics simulation studies of determining compoundsapigenin and myristoleic acid, common in CLM and CLE extracts andactive against alpha-glucosidase and alpha-amylase, were performed.In conclusion, methanol extract and ethyl acetate fraction showedpotential enzyme inhibition and antioxidant activity as a naturalagent. Molecular modeling studies corroborate the findings of in vitro activity analyses.