首页|Application of Molecular-Modeling,Scaffold-Hopping,and Bioisosteric Approaches to the Discovery of New Heterocyclic Picolinamides
Application of Molecular-Modeling,Scaffold-Hopping,and Bioisosteric Approaches to the Discovery of New Heterocyclic Picolinamides
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NSTL
Macrocyclic natural products and their derivatives are a valuable source for biologically active crop protection products and have had significant impact on the development of conventional agrochemicals.However,they can be challenging starting points for lead-generation efforts because of their size,structural complexity,and developability.Using molecular modeling and electrostatic analysis,alternative bicyclic isosteres were identified as replacements for the antifungal nine-membered macrocycle UK-2A.By application of a structure-based conformational approach,a series of heterocyclic replacements were derivatized to deliver promising fungicidal activity and scaffold bioisosteres were further diversified to investigate structure-activity relationships.
NSTL
