Virtual Screening of potential inhibitors from Herbs for the treatment of Breast Cancer
Objectives: Cancer is a disease which results in uncontrollable abnormal cells division and destruction of body tissues. Breast cancer occursÂ when malignant tumors develop in the breast. Breast cancer is the second leading cause of death among women. To study the role of herbs usedÂ in the treatment for breast cancer. To investigate the anti-breast cancer activity of compounds present on most common herbs and to analyse theirÂ interaction with amino acids in the active sites.
Methods: Complementary and alternative medicine is often used for curing cancer mainly the breast cancer. Also certain studies support the benefitsÂ of herbal medicines over others among Complementary and alternative medicine. Herbal treatments are more popular due to less complications andÂ more safety. We selected a dataset of 38 compounds and performed virtual screening to identify the potential inhibitor against the known proteinÂ target BRCA1 involved in breast cancer using AutoDock4 as docking software. The binding site analyses were carried out using Discovery studio.
Results: From our study, we deduced that cimigenol (black cohosh) and glycyrrhetinic acid (licorice) were found to have the highest affinity with theÂ target protein. The amino acid interactions with the top five compounds were also analysed.
Conclusion: During the course of our research we explored over common herbs used globally in treatment for breast cancer. Virtual screening wasÂ performed using AutoDock to search ligands to identify those structures which are most likely to bind to the protein. The high affinity compounds can bind more efficiently to the BRCA1 receptor and, hence, has potential to emerge as lead compound in the treatment of breast cancer.
Keywords: Protein, Ligands, AutoDock, Virtual screening, Visualization, BRCA1.
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