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A computational approach to get insights into multiple faces of additives in modulation of protein aggregation pathways

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Abstract

An 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 a detailed summary of the current status of different cosolvents. It further develops 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 accentuated. In addition to providing an outline of the scope of different additives, this review showcases the way by which the problem of analyzing an effect of an additive can be addressed effectively via MD simulations.

Graphical abstract: A computational approach to get insights into multiple faces of additives in modulation of protein aggregation pathways

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Publication details

The article was received on 03 Jul 2019, accepted on 14 Oct 2019 and first published on 16 Oct 2019


Article type: Perspective
DOI: 10.1039/C9CP03763B
Phys. Chem. Chem. Phys., 2019, Advance Article

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    A computational approach to get insights into multiple faces of additives in modulation of protein aggregation pathways

    N. Katyal and S. Deep, Phys. Chem. Chem. Phys., 2019, Advance Article , DOI: 10.1039/C9CP03763B

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