Abstract
New dihydropyrimidone scaffolds were synthesized by Biginelli reaction aiming minor structural modifications of anti-cancer drug monastrol. The benzaldehyde part was chosen with methoxy and/or hydroxy groups at positions 3, 4, 5. The methyl group in monastrol was modified to chloromethyl fraction and the sulphur atom was replaced with oxygen atom. Present paper reports the detailed structural and bonding features of newly synthesized compounds and molecular docking study in comparison to monastrol. All newly synthesized compounds show competitive or improved binding affinity as compared to monastrol in docking study carried out on epidermal growth factor receptor tyrosine kinase (EGFR-TK). Methoxy group in addition to hydroxy group on the benzaldehyde ring showed improved activity. ADME study of the compounds show that four out of five compounds have total polar surface ranging below 120 Å suggesting good oral absorption and brain penetration.
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