Structure-Based Virtual Screening for the Identification of High Affinity Compounds as Potent VEGFR2 Inhibitors for the Treatment of Renal Cell Carcinoma

Author(s): Khushboo Sharma, Khushboo Patidar, Meer Asif Ali, Pravin Patil, Himshikha Goud, Tajamul Hussain, Anuraj Nayarisseri*, Sanjeev Kumar Singh*

Journal Name: Current Topics in Medicinal Chemistry

Volume 18 , Issue 25 , 2018

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Graphical Abstract:


Introduction: Renal Cell Carcinoma is a common type of renal cancer-causing deaths worldwide which is characterized by sustained angiogenesis. VEGF and its receptors play a major role in physiologic and pathologic angiogenesis, which is marked in tumour progression and metastasis development. Induction of VEGF genes occur due to hypoxic condition induced by tumour growth after a critical size in cancerous cell. Signal transduction networks originated by VEGFA/VEGFR2, (a notable ligand-receptor complex in the VEGF system) leads to major angiogenesis events ranging from endothelial cell proliferation, to new vessel formation, Furthermore, differential expression of VEGF-VEGFR mRNA also found in different types of RCC.

Aim: The aim of present study is to inhibit the VEGFR2 protein by the action of certain inhibitors and then to search an efficient inhibitor.

Materials and Methods: A total of 23 potential inhibitors were searched and used to target the protein using the concept of molecular docking. Among 23 inhibitors, CHEMBL346631 shows best affinity with the target protein and was used for high throughput virtual screening to find similar compounds. The compound obtained from virtual screeningSCHEMBL469307, shows much more better affinity with VEGFR2 than CHEMBL346631.

Conclusion: Relative study for both the compounds showed a minor difference in relevant properties. The compound SCHEMBL469307 have a high potential to inhibit the VGFR2 protein and can be backed for future studies in Renal Cell Carcinoma.

Keywords: VEGFR2, Renal cell carcinoma, Virtual screening, Drug designing, Molecular docking, Cancer.

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Article Details

Year: 2018
Page: [2174 - 2185]
Pages: 12
DOI: 10.2174/1568026619666181130142237
Price: $65

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