3/17/2023 0 Comments Protein scaffold inhibitionThe requirement of Lee Richard contour map was fulfilled by the compound 1. Furthermore, for the validation of the molecular docking study, the Lee Richard contour map analysis of the CDK2 protein was carried out, which provided the structural requirement for the binding interactions of any compound with the CDK2. Among these designed CDK2 inhibitors, compound 1 having bromobenzamide and benzylsulphonamide substitution proved very crucial for the binding affinity with the CDK2. These designed CDK2 inhibitors underwent molecular docking study which was assisted by the molecular dynamics simulations. NCI-116348 comprises purine scaffold which further modified based upon the knowledge-based approach and from this, probable CDK2 inhibitors were designed. Top five virtual hits having Q FIT values, i.e., similarity with the pharmacophore more than 90, were used for the molecular docking study against the CDK2 where NCI hit-116348 was found to be the best with appropriate binding interactions with the target protein. Furthermore, pharmacophore-based virtual screening was carried out through the NCI database giving 20,542 molecules. Previously reported potent CDK2 inhibitors were utilized for the pharmacophore creation through the GASP module of Sybyl X. In the present research, efforts were made to develop the novel, selective, and nontoxic CDK2 inhibitors.
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