Publications by authors named "Patricia M Bota"
The NOD-like receptor pyrin domain containing 3 (NLRP3) is a multidomain protein that plays a key role in innate immune response. Structures of NLRP3 in different conformational states and bound to cognate partners are available. In this chapter we present an approach to model the oligomeric structure of NLRP3 by homology modeling using multiple templates, symmetry, and refinement.
View Article and Find Full Text PDFThe level of attrition on drug discovery, particularly at advanced stages, is very high due to unexpected adverse drug reactions (ADRs) caused by drug candidates, and thus, being able to predict undesirable responses when modulating certain protein targets would contribute to the development of safer drugs and have important economic implications. On the one hand, there are a number of databases that compile information of drug-target interactions. On the other hand, there are a number of public resources that compile information on drugs and ADR.
View Article and Find Full Text PDFArticle Synopsis
- Protein-protein interactions (PPIs) play a crucial role in cellular functions, but studying their structure and affinity experimentally can be costly and time-consuming.
- The computational tool MODPIN has been developed to model and predict changes in PPI binding affinity, using homology modeling and advanced scoring methods to explore various structural conformations.
- MODPIN was applied to analyze how mutations affect the interaction between specific E. coli proteins and demonstrated improved prediction accuracy compared to existing methods.