Author(s): S Sreeja, V Vani, K Nandhini and AP Sona Nair

Abstract: Background: The primary objective of this research is to conduct Insilico design of benzopyran derivatives as potential anti-cancer agents.Methods: In silico design was performed utilizing various computational tools, including Chemsketch, Molinspiration, and PASS. The binding affinity of the compounds against the VEGF-1 receptor was evaluated using AutoDockVina.Result: We designed 15 benzopyran derivatives to evaluate their binding affinity against the VEGF-1 receptor (PDB ID: 1WPB). The standard drug exhibits a binding energy of -7.0. Among the 15 derivatives, four shows binding score than that of the standard drug Quercetin.Conclusion: Among the 15 compounds, Compound 4 exhibits a better binding affinity than the standard drug Quercetin. The proposed ligands demonstrate superior binding affinity toward the VEGF-1 receptor, which can be attributed to the presence of specific functional groups: 9-aminoquinoline, quinazoline, benzimidazole and purine. Thus, we can conclude that heteroaromatic compounds containing nitrogen as the heteroatom exhibit strong binding affinity toward VEGF-1. Therefore, these ligands are promising candidates for further pharmacokinetic studies.

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