Synthesis, Characterization and In silico Molecular Docking Studies of Novel Chromene Derivatives as Rab23 Inhibitors
El-Maghraby, A., Abdelmonsef, A. (2020). Synthesis, Characterization and In silico Molecular Docking Studies of Novel Chromene Derivatives as Rab23 Inhibitors. EKB Journal Management System, 63(4), 1341-1358. doi: 10.21608/ejchem.2019.15013.1911
Awatef M. El-Maghraby; Aboubakr Haredi Abdelmonsef. "Synthesis, Characterization and In silico Molecular Docking Studies of Novel Chromene Derivatives as Rab23 Inhibitors". EKB Journal Management System, 63, 4, 2020, 1341-1358. doi: 10.21608/ejchem.2019.15013.1911
El-Maghraby, A., Abdelmonsef, A. (2020). 'Synthesis, Characterization and In silico Molecular Docking Studies of Novel Chromene Derivatives as Rab23 Inhibitors', EKB Journal Management System, 63(4), pp. 1341-1358. doi: 10.21608/ejchem.2019.15013.1911
El-Maghraby, A., Abdelmonsef, A. Synthesis, Characterization and In silico Molecular Docking Studies of Novel Chromene Derivatives as Rab23 Inhibitors. EKB Journal Management System, 2020; 63(4): 1341-1358. doi: 10.21608/ejchem.2019.15013.1911

Synthesis, Characterization and In silico Molecular Docking Studies of Novel Chromene Derivatives as Rab23 Inhibitors

Egyptian Journal of Chemistry
Article 14, Volume 63, Issue 4, April 2020, Page 1341-1358  XML PDF (2.86 MB)
Document Type: Original Article
DOI: 10.21608/ejchem.2019.15013.1911
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Authors
Awatef M. El-Maghraby1; Aboubakr Haredi Abdelmonsef email orcid 2
1Chemistry Department, Faculty of Science, South Valley University, Qena 83523, Egypt
2Chemistry Department, Faculty of Science, South Valley University, 83523 Qena, Egypt
Abstract
The Rab23 protein overexpression has a well-validated role in variety of human cancers. Therefore, the present research aimed to identify new Rab23 protein inhibitor candidates 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 ethanolicpiperidine solution. The 2-amino-4H-chromenes were obtained using one pot multicomponent condensation of resorcinol, malononitrile and aromatic aldehydes in the presence in ethanolicpiperidine 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.
Keywords
Synthesis; 4H-Chromenes; Rab23 protein; Insilico; binding affinity
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