Molecular Docking Approach of Some Quinoxaline Derivatives as Anticancer Agents Targeting VEGFR-2.

Elsakka, Mayada E. G.; Tawfik, Mohamed M.; Barakat, Lamiaa A. A.; Nafie, Mohamed S.

doi:10.21608/ajbas.2023.225602.1163

Molecular Docking Approach of Some Quinoxaline Derivatives as Anticancer Agents Targeting VEGFR-2.

Document Type : Original Article

Authors

¹ Chemistry Department, Faculty of Science, Port Said University, Port Said, Egypt

² Zoology Department, Faculty of Science, Port Said University, Port Said, Egypt

³ Chemistry Department, Faculty of Science, Suez Canal University, Ismailia 41522, Egypt

10.21608/ajbas.2023.225602.1163

Abstract

The vascular endothelial growth factor receptor-2 (VEGFR-2) has a crucial role in the angiogenesis of cancer. The growth of tumors was effectively prevented by inhibiting the VEGFR-2 regulatory pathway. Quinoxaline nucleus has been identified as a promising candidate that can potentially serve as a primary model for the design and synthesis of anticancer drugs that target VEGFR-2. The binding affinity of four quinoxaline-based derivatives towards the active site of the VEGFR-2 [PDB ID: 2OH4, resolution: 2.05] receptor obtained was investigated using a molecular docking approach. Quinoxaline compounds III and IV displayed binding interaction against the key amino acids of the VEGFR-2 with affinity values of -15.63 and -17.11 Kcal/mol, respectively. In addition, compounds I and II revealed affinity values of -12.13 and -11.93 kcal/mol, respectively. The present study revealed that the examined compounds I, II, III, and IV have good binding energy and interaction modes against the VEGFR-2 active site.

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