Structural Analysis of Some Pyrrolopyrimidine Derivatives and Examining their Binding Affinity against the Cyclooxygenase-2 Enzyme

Abstract

This work was performed to investigate structural features of ten models (L1-1L10) of pyrrolopyrimidine derivatives in addition to evaluating their activity against the cyclooxygenase-2 (COX-2) enzyme target. In this regard, celecoxib (CEL) was employed as a reference model for evaluating features of the investigated models. Frontier molecular orbitals features were evaluated for the models including the highest occupied and the lowest unoccupied molecular orbitals (HOMO and LUMO) in addition to evaluating chemical hardness and softness (H and S) features. Afterwards, molecular docking (MD) simulations were performed for examining the contribution of each compound against the COX-2 enzyme for formation of ligand-target complexes. The models showed that the investigated structures could work as efficient ligands for building string complexes with the COX-2 target, in which some of them with CN, F, and OMe functional groups were also more efficient than the reference CEL drug. As a consequence, details of ligand-target complex formations including types of interactions and surrounding amino acids were all recognized for the models systems. © 2021,Turkish Computational and Theoretical Chemistry. All Rights Reserved.