Assessment of the isolated compounds from Cumin (Cuminum cyminum) as inhibitor of VEGFR-۲ using molecular docking methodology

سال انتشار: 1402
نوع سند: مقاله کنفرانسی
زبان: انگلیسی
مشاهده: 101

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شناسه ملی سند علمی:

IBIS12_086

تاریخ نمایه سازی: 12 آبان 1403

چکیده مقاله:

Cancer is the second leading cause of morbidity and mortality after cardiovascular diseaseall over the world. At the moment, more than ۶۰% of the drugs that are used in cancer treatment arederived from natural sources. The Apiaceae family contains over ۳۷۰۰ plant species, many of whichhave medicinal properties and are used in traditional medicine. The vascular endothelial growth factorreceptor (VEGFR) has a key role in angiogenesis. This process accelerates the conversion of tumorsfrom benign to malignant abnormally in cancer patients. Therefore, the identification of angiogenesisinhibitors can help us in the treatment of cancer disease. Herein, we assessed the inhibitory potential ofthe ۹۱ natural compounds isolated from the cumin plant (Cuminum cyminum) against the VEGFR-۲protein by in-silico strategy. First of all, the physicochemical properties of the compounds werecalculated using the Swiss ADME a freely accessible web server as screening methodology. Accordingto the obtained results, ۴۹ compounds were selected to evaluate their energy binding in the active siteof VEGFR-۲ protein using AutoDocktools software. The results show that the average binding energywas -۵.۳۱ kcal/mol. The highest energy binding was indicated by germacrene-D with -۷.۵۱ kcal/mol,and the lowest energy binding with -۳.۴۳ kcal/mol was obtained from the interaction of Z-۳-hexanolwith target protein.

نویسندگان

MohammadMoein Bashi Mehrizi

Master's student of the Department of Agronomy and Plant Breeding Sciences, College of Aburaihan, University of Tehran, Tehran, Iran

Seyed Mohammad Mehdi Mortazavian

Associate Professor of Plant Molecular Genetics and Genetic Engineering, Department of Agronomy and PlantBreeding Sciences, College of Aburaihan, University of Tehran, Tehran, Iran

Hossein Hadavand Mirzaei

Department of Molecular Physiology, Agricultural Biotechnology Research Institute of Iran, AgriculturalResearch, Education and Extension Organization (AREEO), Karaj, Iran