Insights into the crystal structure and computational studies of newly synthesized thiazolopyrimidine derivatives against adenosine receptor (Thermostabilised HUMAN A2a)

Abstract

Efficient synthesis of biologically active molecules is one of the main objectives of organic and medicinal chemistry. In this context, thiazolopyrimidine derivatives were synthesized in good yield (average 84%). The molecular docking studies suggest that the two derivatives 3a and 3b of the thiazolopyrimidines have good binding affinity towards adenosine receptors (ARs) (Thermostabilised HUMAN A2a) complex. To probe intermolecular interactions DFT (NBO/NLO/QTAIM) calculations were performed. In addition, an ADMET analysis has been performed and discussed for both compounds. The results suggest that both compounds could exhibit a strong binding affinity for the thermostabilized human A2a receptor complex.