Antioxidant, Enzyme-Inhibitory, and Anticancer Properties of Cyclotrichium leucotrichum: A Combined Experimental and Docking/Molecular Dynamics Study
NEW JOURNAL OF CHEMISTRY, cilt.1, sa.1, ss.1-46, 2026 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 1 Sayı: 1
- Basım Tarihi: 2026
- Doi Numarası: 10.1039/d6nj03509d
- Dergi Adı: NEW JOURNAL OF CHEMISTRY
- Derginin Tarandığı İndeksler: Academic Search Ultimate (EBSCO), Scopus, Materials Science & Engineering Collection (ProQuest), Technology Collection (ProQuest), Science Citation Index Expanded (SCI-EXPANDED), Chemical Abstracts Core, Chimica, Compendex, EMBASE, DIALNET
- Sayfa Sayıları: ss.1-46
- Çukurova Üniversitesi Adresli: Evet
Özet
Cyclotrichium leucotrichum, a member of the Lamiaceae family, is traditionally used in Türkiye as a household fragrance, spice, and herbal infusion. In this study, five aerial-part extracts (nhexane, ethyl acetate, ethanol, ethanol/water, and water) were characterized by UHPLC-ESIOrbitrap-MS/MS following determination of their total phenolic and flavonoid contents (TPC and TFC). The water extract had the highest TPC (59.94 mg GAE/g), whereas the ethyl acetate extract showed the highest TFC (37.76 mg RE/g). Solvent polarity influenced the recovery of organic acids, phenolic acids, hydroxycinnamic acid derivatives, flavonoids, and their glycosides. Antioxidant, enzyme-inhibitory, and cytotoxic activities were subsequently evaluated in vitro. The ethanol/water and water extracts exhibited the strongest radical-scavenging and reducing capacities, while all extracts except the water extract inhibited tyrosinase. The ethyl acetate extract was particularly active against MCF-7 cells (IC₅₀: 53.18 µg/mL). Molecular docking identified apigenin 7-O-rhamnosyl-galacturonide, eriodictyol, and eriocitrin as computational candidates for the corresponding targets among the five enzymes. The 150-ns molecular dynamics (MD) simulations and control-referenced dynamic contact fingerprint (CR-DCF) analysis revealed persistent contacts with reference-inhibitor-matched residues in the α-amylase, α-glucosidase, AChE, and BChE systems. MM-GBSA analysis yielded more favorable binding free energy estimates for eriocitrin against α-glucosidase (−15.76 ± 0.50 vs −9.40 ± 0.43 kcal/mol for acarbose) and BChE (−56.31 ± 0.48 vs −20.52 ± 0.27 kcal/mol for tacrine). In the tyrosinase complex, eriocitrin exhibited a distinct peripheral dynamic interaction pattern that warrants further investigation for its possible influence on substrate access, despite a less favorable MMGBSA energy than kojic acid (−8.88 ± 0.55 vs −15.30 ± 0.25 kcal/mol). Collectively, these findings identify C. leucotrichum as a chemically diverse source of potentially bioactive phytochemicals and prioritize selected constituents for isolation and experimental evaluation. Their individual contributions to the observed extract-level enzyme inhibition require direct testing of the isolated compounds.