Structure Based Drug Design for Heat Shock Proteins

Structure-activity relationships derived researchers to perturb conformational alteration mechanisms of proteins. Determining structure of a protein by NMR or X-Ray is not feasible all the time; physical barriers such as higher molecular weight of the proteins, crystallization problems, aggregation of proteins may prevent determining structure of a protein. However, expression of partial structure of a particular protein (a subdomain or allosteric region) of interest may also provide essential structural information including conformational changes, binding, inhibition constant, and stability.
Alternatively, transformation of proteins from primary sequence to three dimensional structure provides some insights to structural biologist. Conserved sequence of proteins may yield similar structure and deposition of protein structures to databases helps computer based structural determinations to build algorithms and to predict three dimensional structures from primary sequences.
In silico analysis of the proteins not only predicts three dimensional structures but also provides protein-protein and protein-drug interactions. Structural information and in silico analysis data provides a starting point to drug design research and several thousands of drug candidates may be reduced to manageable quantities for further evaluations and tests.drug design


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