Computational approach to get insights into multiple faces of additives in modulation of protein aggregation pathway

Enormous population worldwide is presently confronted with debilitating neurodegenerative diseases. The etiology of the disease is connected to protein aggregation and the events involved therein. Thus, a complete understanding of an inhibitor at different stages in the process is imperative for the formulation of a drug molecule. This review presents detailed summary of the current status of different cosolvents. It further develops on how the complex aggregation pathway can be simplified into three steps common to all proteins and the way computer simulations can be exploited to gain insights into the ways by which known inhibitors can affect all these stages. Computation of theoretical parameters in this regard and their correlation with experimental techniques is being accentuated. In addition to providing an outline of scope of different additives, this review showcases the way by which the problem of analyzing an effect of additive can be addressed effectively via MD simulations.