Computational Drug Designing of MraY in Pathogenic Atherosclerosis.

      Аннотация: Atherosclerosis is a multifactorial vascular inflammatory disease which is one of top most common cause of deaths around worldwide. Implementing Bioinformatics tools, phospho-MurNAc-pentapeptide translocase (MraY) was identified as one of the crucial drug targets against eleven pathogens causing atherosclerosis. MraY is an essential enzyme membrane which plays a crucial role in catalyzing the essential step of bacterial cell wall biosynthesis in Gram-negative bacteria. The enzyme MraY mainly involves in the peptidoglycan biosynthesis which is unique and important for the survival of pathogens. Therefore, by blocking MraY function with lead 1 would dissolve the structural integrity, flexibility and rigidity of the cell wall and expose the pathogens to osmotic lysis and hinders the proliferation of eleven pathogens causing atherosclerosis. Hence, lead 1 will provide a framework for developing new antagonists against the eleven pathogens causing atherosclerosis.

Ключевые слова: Atherosclerosis, MraY, RRD, QPLD, IFD, Prime-MM/GBSA and MD simulations