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

Shabani, Alireza; Zaefizadeh, Mohammad; Farhadpour, Mohsen; Soheila Soheili, Zahra; Esfahani, Kasra

doi:10.22034/jmpb.2024.366588.1732

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

Document Type : Research Paper

Authors

¹ Departmentof Plant Molecular Biotechnology, National Institute of Genetic Engineering and Biotechnology (NIGEB), Tehran, 1497716316, Iran

² Department of Biology, Ardabil Branch, Islamic Azad University, Ardabil, 5615731567, Iran

10.22034/jmpb.2024.366588.1732

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 Gallium mite var. reseum. 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.

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