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

Authors : Kun HARİSMAH, Mahmoud MIRZAEI, Kimia GHAFARI

Pages : 14-23

Doi:10.33435/tcandtc.1001021

View : 48 | Download : 13

Publication Date : 2021-12-15

Article Type : Research Paper

Abstract :This work was performed to investigate structural features of ten models insert ignore into journalissuearticles values(L1-1L10); of pyrrolopyrimidine derivatives in addition to evaluating their activity against the cyclooxygenase-2 insert ignore into journalissuearticles values(COX-2); enzyme target. In this regard, celecoxib insert ignore into journalissuearticles values(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 insert ignore into journalissuearticles values(HOMO and LUMO); in addition to evaluating chemical hardness and softness insert ignore into journalissuearticles values(H and S); features. Afterwards, molecular docking insert ignore into journalissuearticles values(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.
Keywords : Pyrrolopyrimidine, Celecoxib, COX 2, Anti inflammatory, DFT, In silico

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