تصميم حسابي لعدد من المركبات الجديدة المثبطة لإنزيم كرياتين كيناز 2

Abstract EN

Drug discovery process requires too much time, effort, and money because of the huge number of compounds that need to be synthesized and tested against the required biological target.

Developments in computational techniques have facilitated drug discovery very much, by using these techniques to design novel compounds and predict their activity before synthesis.

MOE is one of these programs; it contains techniques for designing novel compounds and predicting their activity, the most important techniques are Lig X and docking.

In this research, we performed docking study of the flavonoid FNH19 on the crystal structure of CK0α, and studied the properties and interaction model of this ligand with the active site.

FNH79 was selected for this study because it is the most active compound between all natural and synthetic flavonoids; it underwent a group of structural modifications with the aid of Lig X technique in order to design novel CK2 inhibiting compounds.

We designed 12 novel compounds with affinity against CK2 higher than the affinity of FNH79; the best one is B4, whose affinity is higher by 37.3% than the affinity of FNH79.