Журнал химических наук

AChR Inhibiting Properties of 1,2,3,4-tetrahydropyrimidines: Synthesis and In-silico Studies

Abstract

AS Devi, RR Baruah, MA Laskar, JN Vishwakarma

Novel tetrahydropyrimidines (THP-1 to THP-7) have been synthesized by the reaction of enaminones 1a-d, primary amine and formaldehyde in very good yields and their structures have been established with the help of spectral and analytical data. These tetrahydropyrimidines along with THP-8 to THP-15 previously reported by us were subjected to docking by using fast and flexible method to study their Acetylcholine Receptor (AChR) inhibiting properties. A knowledge-based approach has been followed for assigning proper parameters into the binding site of the protein. Our studies on these THPs reveal that THP-4 possesses best binding conformation within the binding site of the target protein with the energy value of -23.66 KJ/mol.