Planar <i>vs.</i> twisted pyrimidine derivatives: insights from molecular dynamics and predictive modelling for melamine detection in dairy products
Harshal V. Barkale, Bappa Maiti, Nilanjan Dey
Abstract
Two pyrimidine-based probes with pyrene (1) and anthracene (2) donors self-assemble in water, showing turn-on response with melamine. 1 detects melamine in milk samples and milk products. MD simulations reveal distinct aggregation modes, and linear regression accurately predicts melamine levels.
Topics & Concepts
MelaminePyrimidineMolecular dynamicsDynamics (music)PlanarChemistryComputer scienceBiological systemMaterials scienceOrganic chemistryComputational chemistryStereochemistryBiologyPsychologyPedagogyComputer graphics (images)Melamine detection and toxicityIdentification and Quantification in FoodBiosensors and Analytical Detection