Abstract
Pharmacologic myosin-specific activators are attractive therapeutic agents for the treatment of cardiomyopathies with reduced contractility. However, identification of novel small molecules to engineer this molecular motor is challenging because the desired structural features of myosin necessary to enhance activation are unclear and may involve multiple regions of the myosin ATPase. To identify allosteric pathways that are targetable by small molecules, we performed we performed dynamic molecular simulations of pre-powerstroke (M.ADP.Pi) myosin in the absence and presence of two well-characterized myosin activators: 2'-deoxy-ADP (dADP) and omecamtiv mecarbil.
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