Chemical composition, cytotoxicity, and molecular docking analyses of Thuja orientalis extracts

KAPANCIK S., Çelik M. S., DEMİRALP M., Ünal K., ÇETİNKAYA S., TÜZÜN B.

Journal of Molecular Structure, cilt.1318, 2024 (SCI-Expanded) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 1318
  • Basım Tarihi: 2024
  • Doi Numarası: 10.1016/j.molstruc.2024.139279
  • Dergi Adı: Journal of Molecular Structure
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core, Chimica, Compendex, INSPEC
  • Anahtar Kelimeler: ADME/T, Cytotoxicity, Extract, GC–MS, Molecular docking, Thuja sp
  • Sivas Cumhuriyet Üniversitesi Adresli: Evet

Özet

There has been an increasing interest in the biologically active plant extracts. Studies still continue in order to discover novel components especially with antimicrobial activities to overcome the challenge of drug resistance and to ameliorate existing antibiotics. Three extract preparations, methanol, water, and chloroform, were made. Their chemical compositions were determined and compared. Extraction with water proved most fruitful as it contained forty-two active compounds. Cytotoxicity of these compounds was tested on MCF-7 and HT-29 cell lines and it was demonstrated that ethanol extracts were toxic. Molecular docking computations hinted that some of the compounds could target breast cancer proteins PDB ID, 1A52, and 1JNX and colorectal cancer proteins PDB ID, 1UWH, and 3RQ7). ADME/T calculations were made to examine the effects of Thuja orientalis extracts on human metabolism.