Molecular Modeling Studies on Biochanin-A as a Potential Dual Inhibitor for VEGFR-2 and Cyclin D1-CDK-4 Complex

• Main Authors: Mohamed Mahmoud Ramadan (Author), Amgad Albohy (Author), Suher Kamal Zada (Author), Mai Fathy Tolba (Author), Dalal Abu-ELElla (Author)
• Format: Book
• Published: Ain Shams University, 2021-07-01T00:00:00Z.
• Subjects: article
• Online Access: Connect to this object online.
• Notes: https://dx.doi.org/10.21608/aps.2021.59204.1050; 2356-8380; 2356-8399
• Keywords: biochanin-a; cytotoxicity; docking; cyclin-d1-cdk4; vegfr-2; Therapeutics. Pharmacology; RM1-950
• Source: Archives of Pharmaceutical Sciences Ain Shams University, Vol 5, Iss 1, Pp 16-32 (2021)

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.