Synthesis, EGFR and VEGFR-2 inhibitors, crystal structure, DFT analysis, molecular docking study of β-enaminonitrile incorporating 1H-benzo[f]-chromene-2-carbonitrile

3-Amino-1-(3,4-dimethoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile (4), was created using Ultrasonic irradiation. Compound 4′s complex crystal structure is evidence of the intricacy and accuracy needed in drug design. A precise and particular arrangement of atoms is suggested by the monoclinic P2₁/c space group and the existence of a single molecule in an asymmetric unit, which are essential for the stability and reactivity of the compound. The drug's affinity for receptor sites can be greatly influenced by the methoxy groups' capacity for extensive hydrogen bonding, which may increase the drug's therapeutic efficacy. Based on molecular docking, compound 4 has a higher binding potency to EGFR and VEGFR-2 than the reference Sorafenib inhibitor, suggesting that it may be a potent inhibitor of these receptors. By inhibiting the receptor's kinase activity, which is an important part of cancer therapy, compound 4 may be able to prevent angiogenesis. Compared to Sorafenib and Staurosporine, compound 4 has demonstrated greater in vitro potency in inhibiting EGFR and VEGFR-2, indicating a strong potential for therapeutic application.