Phytochemical and Biomedical Analysis of β-cyclocitral Extracted from Galium mite (Medicinal Herb), and its Effects on Breast Cancer Targeted Proteins

Molecular docking PyRx software coupled with gas chromatography/mass spectrometry (GC-MS) was used to identify predicted proteins which were targeted by β-cyclocitral derived from Galium mite var. roseum Ghahr. Twenty-four phytochemical compounds were detected using the GC-MS technique. Physiochemical qualities of β-cyclocitral were done using Pubchem database. Pharmaceutical and pharmacokinetic properties of the extracted β-cyclocitral were evaluated using SwissADME and GeneCards databases. One hundred entries were determined in this query. Molecular docking properties were implemented using PyRx software. Results indicated that twenty-two of these entries were predicted to be candidate as target proteins in breast cancer treatment. Catepsin k, Andregone receptor, Alcohol dehydrogenase alpha chain, Cytochrome P۴۵۰ ۱۷A۱ and Prostaglandin E synthase with binding affinity of ۶.۵, ۶.۲, ۶, ۵.۷, and ۵.۷kcal/mol, exhibited the highest binding affinity with target proteins respectively. The project results revealed that β-cyclocitral could be used as a ligand in targeting proteins evolved in breast cancer.

کلیدواژه ها:

Breast cancer ، Galium mite ، B-cyclocitral ، Molecular Docking