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

Abstract

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 P450 17A1 and Prostaglandin E synthase with binding affinity of 6.5, 6.2, 6, 5.7, and 5.7kcal/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.