Synthesis, characterization and in silico molecular docking studies of novel chromene derivatives as Rab23 inhibitors

Abstract

THE ThereforeRab23 the protein present overexpression research aimed has to a well-validated identify new Rab23 role in protein variety inhibitor of human candidates cancers. using computational based drug design methodology. A novel series of chromeno[2,3-b] pyridine derivatives has been synthesized by the cyclocondensation of 2-amino-3-cyano-4H-chromenes with cyclohexanone and cyclopentanone in ethanolic piperidine solution. The 2-amino-4H-chromenes were obtained using one pot multicomponent condensation of resorcinol, malononitrile and aromatic aldehydes in the presence in ethanolic piperidine solution. All newly synthetic compounds were characterized by spectral analysis IR, NMR and MS and elemental analysis techniques. The best binding modes of chromene derivatives were evaluated via molecular docking studies and binding energy calculations, using PyRx tool. The study has shown that the pyran and pyridine moieties interact favorably with the binding site of target protein, providing the mechanism of action against human sapiens Rab23 protein.