Phytochemical profiling, selective cytotoxicity, and FoldX-assisted molecular interaction analysis of Cannabis sativa L. stem extract
South African Journal of Botany, cilt.194, ss.155-163, 2026 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 194
- Basım Tarihi: 2026
- Doi Numarası: 10.1016/j.sajb.2026.04.051
- Dergi Adı: South African Journal of Botany
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, BIOSIS, Geobase, Academic Search Ultimate (EBSCO)
- Sayfa Sayıları: ss.155-163
- Anahtar Kelimeler: Cannabis sativa L., Anticancer activity, HT-29 cells, Thymidylate synthase, Molecular docking, Epicatechin, Resveratrol
- Uşak Üniversitesi Adresli: Evet
Özet
This study investigated the phytochemical composition, selective anticancer potential, and molecular interactions of Cannabis sativa L. stem extract. The extract displays a rich phenolic and flavonoid profile, dominated by pyrogallol (304.80 mg/L), resveratrol (204.88 mg/L), and chlorogenic acid (170.67 mg/L) as major phenolics, with epicatechin (1994.4 mg/L) as the predominant flavonoid. Anticancer activity, assessed via MTT assay on HT-29 (human colorectal adenocarcinoma) and HEK-293 (human embryonic kidney) cell lines, yielded IC₅₀ values of 48.96 µg/mL and 82.75 µg/mL, respectively, demonstrating 1.7-fold higher cytotoxicity toward cancer cells and confirming therapeutic selectivity. FoldX energy decomposition highlights van der Waals forces (−1466.55 kcal/mol), hydrogen bonds, and hydrophobic solvation as key stabilizers of the protein–ligand complex (total energy: −201.09 kcal/mol). Critical residues (LEU221, PHE225, ILE108, ASN226, and GLU87) dominate interaction hotspots. Molecular docking validates high binding affinities for epicatechin (−8.0 kcal/mol) and resveratrol (−7.5 kcal/mol), comparable to reference drug Tomudex (−8.9 kcal/mol), through multiple hydrogen bonds and π–π stacking within the human thymidylate synthase active site. These findings position C. sativa stem extract, particularly its epicatechin and resveratrol components, as a promising source of novel thymidylate synthase inhibitors.