Synthesis, and Evaluation of Novel N-(5-cyano-6-phenyl-2-thioxo-2,3-dihydropyrimidin-4-yl)-2-(phenylamino) acetamide derivatives by In silico investigations as an anticancer scaffold

This study demonstrates the scope for N-(5-cyano-6-phenyl-2-thioxo-2,3-dihydropyrimidin-4-yl)-2-(phenylamino)acetamide to develop as promising anticancer agents. Several N-(5-cyano-6-phenyl-2-thioxo-2,3-dihydropyrimidin-4-yl)-2-(phenylamino)acetamide derivatives were synthesized by reflux method and assessed their anticancer activity by in silico research. The yield of the compounds was moderate to high. The functional groups were measured by the IR ranges at 3300cm-1 (NH), 1656 cm-1 (CO) and 1180 (C=S) wavelength. The synthesized compounds have high binding energy against 7A2A protein as an EGFR inhibitor. Compound C2 and C4 showed best affinity of -7.7 and -7.2kcal/mol, correspondingly. The molecules have been tested for their toxicity. The result shows that all the compounds have affinity towards the EGFR protein. The toxicity prediction suggests that all the synthesized substances are relatively safe, having a low likelihood of causing harm at the given doses.