Molecular docking investigation on the cancer inhibition ability of the Iranian medicinal plants' active ingredients

Publish Year: 1399
نوع سند: مقاله کنفرانسی
زبان: English
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CARSE05_041

تاریخ نمایه سازی: 17 آذر 1399

Abstract:

Background and Purpose: The term cancer refers to a large family of diseases that include abnormal cell growth. Malignant cancer cells have the ability to spread and invade other parts of the body. As you know, there is no definitive cure for cancer, and this disease kills many people. Women are more likely to get cancer than men, and given the number of people with the disease is increasing daily, much extensive research have been doing in this area. Due to the high cost of laboratory work, the richness of Iran in terms of medicinal plants, and the important role of some plants in the treatment of cancer, we decided to research bioinformatics regarding cancer control.Method: By studying various articles, receiving the plant's active substances in the treatment of cancer, extracting the 3D structure of these substances through the PubChem database, and preparing each molecule, the docking study was performed. On the other hand, in order to find important receptors in cancer, by studying various articles, the EGFR (Epidermal growth factor receptor) was selected. After the preparation of herbal active ingredients and the EGFR receptor, the molecular docking study was performed by AutoDock Vina version 1.14 software.Findings: According to studies performed on 200 active ingredients, the results showed that four active ingredients are Berbamine, Oxycanthine, Amentoflavone, and olean-18-ene from nettle and barberry had the highest affinity for the EGFR receptor.Conclusion: According to the obtained results, it seems that the active ingredients of nettle and barberry can have a good inhibitory effect on the EGFR receptor, which is directly related to carcinogenesis. The binding affinity of these substances is higher than the previous inhibitors designed for this receptor, and as a result, they could potentially be used as new drug targets in cancer inhibition. This study is in silico and experimental studies need to be done.

Authors

Fatemeh Hoora Rahmati

Imam Mohammad Baqer high school

Negar Balmeh

Shahriari Student Research Center, Esfahan, Iran

Samira Mahmoudi

Shahriari Student Research Center, Esfahan, Iran

Niloofar Mohammadi

Shahriari Student Research Center, Esfahan, Iran.