Molecular docking analysis of Salvia sclarea flower extracts evaluated for protein target affinity based on different extraction methods

Abstract

This study evaluates the antioxidant activity and total phenolic, flavonoid, flavonol, and tannin contents of extracts obtained from the flower parts of Salvia sclarea using different extraction methods, such as maceration and rotavapor (RE). The results indicate that the maceration method yields extracts with higher antioxidant activity compared to the rotavapor method (DPPH IC₅₀: 260.70 ± 65.41 mg/mL vs. 345.48 ± 27.91 mg/mL). Additionally, the maceration method produces higher values in terms of total phenolic (26.4 ± 7.78 mg GAE/g extract), flavonoid (10.44 ± 0.21 mg QE/g extract), flavonol (9.20 ± 0.84 mg QE/g extract), and tannin contents (8.36 ± 0.39 mg GAE/g extract), whereas the RE method shows lower values (phenolics: 19.8 ± 3.31 mg GAE/g extract, flavonoids: 10.35 ± 0.35 mg QE/g extract, flavanol's: 5.45 ± 0.01 mg QE/g extract, and tannins: 7.72 ± 0.10 mg GAE/g extract). The gas chromatography-mass spectrometry (GC-MS) analysis of the extracts identified various bioactive compounds. Molecular docking studies revealed that Terpinen-4-ol obtained through maceration exhibits a strong binding affinity to a specific protein target, indicating potential biological activity. The predicted pharmacokinetic (ADME (absorption, distribution, metabolism, and excretion)) parameters for Terpinen-4-ol suggest favorable absorption and central nervous system (CNS) penetration, while Squalene obtained through maceration shows different pharmacokinetic properties. S. sclarea highlights significant antioxidant potential and provides insight into the bioactive compounds obtained through different extraction methods. To further investigate the potential biological interactions arising from these differences, molecular docking studies were conducted.

Keywords: GC–MS analysis; Salvia sclarea; antioxidant activity; maceration; molecular docking.

FIGURE 1

Salvia sclarea plant morphological structure.

FIGURE 2

Venn diagram of compounds based on maceration extraction (ME) and rotavapor extraction (RE) GC–MS results.

FIGURE 3

Interaction diagram of Terpinen‐4‐ol (maceration extraction) with 3LD6 proteins in terms of (a) aromatic and (b) H‐bond.

FIGURE 4

Molecular docking process of Terpinen‐4‐ol with human lanosterol 14α‐demethylase (CYP51) in complex with ketoconazole (3LD6).

FIGURE 5

Interaction diagram of Squalene (Rotavapor extraction) with 3LD6 proteins in terms of (a) aromatic and (b) H‐bond.

FIGURE 6

Molecular docking process of Squalene with human lanosterol 14α‐demethylase (CYP51) in complex with ketoconazole (3LD6).