Молекулярные аспекты создания лекарственных препаратов: использование методов компьютерного моделирования с целью создания нового противоишемического средства

The spectra of biological activity of several derivatives of malonic acid were analyzed using computer modeling techniques with the aim to identify potentially active compounds against ischemic myocardial injury. The nature of interaction between the most promising compound based on the obtained results (4-[(3-ethoxy-3-oxopropanoyl) amino] benzoic acid) and A3 adenosine receptor was evaluated using molecular docking. Thus this compound can be regarded as a perspective anti-ischemic agent.