Ramadan, M., Ali, M., Albohy, A., Zada, S., Tolba, M., Abu-ELElla, D. (2021). Molecular Modeling Studies on Biochanin-A as a Potential Dual Inhibitor for VEGFR-2 and Cyclin D1-CDK-4 Complex. Archives of Pharmaceutical Sciences Ain Shams University, 5(1), 16-32. doi: 10.21608/aps.2021.59204.1050
Mohamed Mahmoud Ramadan; Marwa A. Ali; Amgad Albohy; Suher Kamal Zada; Mai Fathy Tolba; Dalal Abu-ELElla. "Molecular Modeling Studies on Biochanin-A as a Potential Dual Inhibitor for VEGFR-2 and Cyclin D1-CDK-4 Complex". Archives of Pharmaceutical Sciences Ain Shams University, 5, 1, 2021, 16-32. doi: 10.21608/aps.2021.59204.1050
Ramadan, M., Ali, M., Albohy, A., Zada, S., Tolba, M., Abu-ELElla, D. (2021). 'Molecular Modeling Studies on Biochanin-A as a Potential Dual Inhibitor for VEGFR-2 and Cyclin D1-CDK-4 Complex', Archives of Pharmaceutical Sciences Ain Shams University, 5(1), pp. 16-32. doi: 10.21608/aps.2021.59204.1050
Ramadan, M., Ali, M., Albohy, A., Zada, S., Tolba, M., Abu-ELElla, D. Molecular Modeling Studies on Biochanin-A as a Potential Dual Inhibitor for VEGFR-2 and Cyclin D1-CDK-4 Complex. Archives of Pharmaceutical Sciences Ain Shams University, 2021; 5(1): 16-32. doi: 10.21608/aps.2021.59204.1050
Molecular Modeling Studies on Biochanin-A as a Potential Dual Inhibitor for VEGFR-2 and Cyclin D1-CDK-4 Complex
1Department of Pharmacology and Toxicology, Faculty of Pharmacy, Ain Shams University, Cairo, Egypt
2Department of Pharmacology and Toxicology, Faculty of pharmacy, Ain Shams University, Cairo, Egypt
3Department of Pharmaceutical Chemistry, Faculty of Pharmacy, The British University in Egypt (BUE), Cairo, Egypt
4Biology Department, School of Sciences and Engineering, American University in Cairo (AUC), Cairo, Egypt
5Department of Pharmaceutical Chemistry, Faculty of Pharmacy,Ain Shams University, Cairo 11566, Egypt
Abstract
Biochanin-A is a known phytoestrogen that is mainly found in red clover. It has several biological activities including anticancer, anti-inflammatory and antioxidant effects. Preclinical studies showed that Biochanin-A has anticancer properties in different cancer models. This effect was found to happen through a diversity of mechanisms inducing cell cycle arrest, apoptosis and antiangiogenic effects. Moreover, despite being a promising nature-derived anticancer agent, there is a paucity of information regarding specific target validation studies for Biochanin-A. In this study we first predicted the physicochemical properties of Biochanin-A using two different online tools (SwissADME and pkCSM), and then we performed an in silico molecular docking studies for Biochanin-A as a potential dual inhibitor for Cyclin-D1-cyclin dependent kinase (CDK) 4 complex and vascular endothelial growth factor receptor (VEGFR-2) which are key molecular targets for cancer therapy. The results suggest that Biochanin-A interacts with both Cyclin D1-CDK4 complex and VEGFR-2 with a docking affinity that is comparable to their standard inhibitors. These results open the door for further follow up investigations.
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