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

Abstract

Centaurea lycaonica is a local endemic species from the Centaurea L. genus. The Centaurea species has a wide range of usage in treating diseases in folk medicine. There are limited biological activity studies on this species in the literature. This study investigated enzyme inhibition and antimicrobial activity, antioxidant effect, and chemical content of extract and fractions of C. lycaonica. Enzyme inhibition activity was tested by α-amylase, αglucosidase, and tyrosinase enzyme inhibition methods and antimicrobial activity by the microdilution method. The antioxidant activity was investigated using DPPH • , ABTS •+ , and FRAP tests. The chemical content was determined by LC-MS/MS. The methanol extract showed the highest activity for α-glucosidase and α-amylase, even surpassing the positive control acarbose, with IC 50 values of 56.333 ± 0.986 and 172.800 ± 0.816 μg/mL, respectively. Additionally, the ethyl acetate fraction also exhibited high activity for α-amylase with an IC 50 value of 204.067 ± 1.739 μg/mL and tyrosinase with an IC 50 value of 213.900 ± 1.553 μg/mL. Moreover, this extract and fraction were found to have the highest total phenolic and flavonoid contents and antioxidant activity. Additionally, LC-MS/MS analyses of active extract and fraction revealed mainly the presence of phenolic compounds and flavonoids. In silico molecular docking and molecular dynamics simulation studies of determining compounds apigenin and myristoleic acid, common in CLM and CLE extracts and active against α-glucosidase and α-amylase, were performed. In conclusion, methanol extract and ethyl acetate fraction showed potential enzyme inhibition and antioxidant activity as a natural agent. Molecular modeling studies corroborate the findings of in vitro activity analyses.

Network pharmacology and molecular docking: combined computational approaches to explore the antihypertensive potential of Fabaceae species

“…Molecular dynamics (MD) simulations are essential tools in the field of drug discovery and the evaluation of the structural stability of ligand–protein complexes (Fatullayev et al 2023 ; Sayed et al 2023 ). Through the simulation of the ever-changing behavior of these complexes, scientists can acquire valuable information regarding their binding stability and strength (Kumari et al 2023 ; Sekaran et al 2023 ).…”

Phytochemical Screening, In Silico Molecular Docking, ADME Properties, and In Vitro Antioxidant, Anticancer, and Antidiabetic Activity of Marine Halophyte Suaeda maritima (L.) Dumort

“…Antioxidant activities of the S. maritima extracts in hexane, methanol, and acetone have been evaluated using different assays such as DPPH, ABTS •+ radical, and reducing power assay (FRAP) using the reported methods with different concentrations of stock solutions of extracts (20, 40, 60, 80, and 100 μg/mL). , In the DPPH • and ABTS •+ radical assays, ascorbic acid acts as the positive control, whereas in the FRAP assay, rutin was used as the positive control. In all of the above assays, methanol was used as a negative control.…”