Good Things Take Time: Tiwary–Seeliger Collaboration for Predictive Pharmacodynamics
نویسندگان
چکیده
Abstract This invited Team Profile was created by the Tiwary group, University of Maryland, College Park (USA) and Seeliger Stony Brook University, New York (USA). They recently published an article on previously made observation through in-cell screening that blockbuster cancer drug Gleevec has same binding affinity, yet different dissociation kinetics against wild-type N368S-mutated Abl kinase. Through all-atom enhanced molecular dynamics simulations guided statistical mechanics information theory, they were able to explain mechanistic basis this perplexing observation. Their work ramifications for how pharmaceutical drugs might experience kinetic resistance due mutations. “Protein Flexibility Dissociation Pathway Differentiation Can Explain Onset Resistance Mutations in Kinases”, M. Shekhar, Z. Smith, A. Seeliger, P. Tiwary, Angew. Chem. Int. Ed. 2022, e202200983; e202200983.
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ژورنال
عنوان ژورنال: Angewandte Chemie
سال: 2023
ISSN: ['1521-3773', '1433-7851', '0570-0833']
DOI: https://doi.org/10.1002/ange.202303339