Protein Structure, Dynamics and Assembly: Implications for Drug Discovery

Yazhini, A and Chakraborti, S and Srinivasan, N (2021) Protein Structure, Dynamics and Assembly: Implications for Drug Discovery. [Book Chapter]

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Abstract

Most of the therapeutic drugs available in the market today, are targeted against proteins. Drug molecules are designed to complement shape, size and electrostatic fingerprints of the functional site of a target protein so that they can bind to the protein and impede its molecular function. Details of functional site are derived from 3-D structure of the protein obtained either through experimental techniques or computational protein modeling and form the basis for structure-based drug design. Knowledge derived from homologous proteins facilitates this process by providing an understanding on common and unique features of the intended target with respect to its close and distant relatives. This helps to design a drug with high selectivity and affinity. Often inherent dynamic nature of proteins facilitates inter-protein interactions and aid them to perform major cellular activities as an assembled complex. With improved apprehension of structural biology, consideration of multi-protein machineries and their associated conformational dynamics is increasingly gaining importance in drug design and discovery. Susceptibility of protein-protein interactions in disease conditions is progressively being realized and this has attracted protein-protein interfaces as potential drug targets for therapeutic intervention in the last few decades. In this chapter, we have discussed the properties of protein structure, evolution, dynamics and protein complexes along with explanations on how each factor contributes to the design of an effective drug molecule that is safe and efficacious.

Item Type:	Book Chapter
Publication:	Innovations and Implementations of Computer Aided Drug Discovery Strategies in Rational Drug Design
Publisher:	Springer Singapore
Additional Information:	The copyright for this article belongs to Springer Singapore.
Keywords:	Assembly; Drug design; Dynamics; Evolution; Protein structure; Protein-protein interactions
Department/Centre:	Division of Biological Sciences > Molecular Biophysics Unit
Date Deposited:	24 Apr 2023 10:40
Last Modified:	24 Apr 2023 10:40
URI:	https://eprints.iisc.ac.in/id/eprint/81292

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