Anticancer prodrugs represent a promising strategy in modern medicine because they offer a way to improve therapeutic accuracy while limiting harmful side effects. Unlike conventional chemotherapy drugs that are active immediately after administration and can damage healthy cells, prodrugs are designed to remain inactive until they encounter specific biological triggers. Once activated at the desired location, they release their active therapeutic molecules and selectively target diseased tissues.
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Chemistry Article
Advancing molecular machine learning representations with stereoelectronics-infused molecular graphs
Molecular machine learning (ML) underpins critical workflows in drug discovery, material science, and catalyst optimization by rapidly predicting molecular interactions and properties. For instance, in drug discovery, ML models forecast interactions between drug candidates and biological targets, greatly enhancing efficiency and accelerating discovery.
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Simulating the structural phase transitions of metal-organic frameworks (MOFs) with control over the volume of nanocrystallites. Flexible metal-organic frameworks (MOFs) can undergo structural transitions with significant pore volume changes upon guest adsorption or other external triggers while maintaining their porosity. In computational studies of this breathing behavior, molecular dynamics (MD) simulations within periodic boundary conditions (PBCs) are commonly performed.
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Metallocene Anions: From Electrochemical Curiosities to Isolable Complexes. The vast majority of 3d metallocenes contain metal centres in formal +II or +III oxidation states. Here we review progress in metallocene anion chemistry, with the metal centre in a formal +I oxidation state, focusing on low temperature electrochemical studies and synthetically isolated d-block examples.
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Spin–orbital liquid state and liquid–gas metamagnetic transition on a pyrochlore lattice. Chemists discover a new quantum state similar to water that does not freeze.
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A Novel Family of Cage-like (CuLi, CuNa, CuK)-phenylsilsesquioxane Complexes with 8-Hydroxyquinoline Ligands: Synthesis, Structure, and Catalytic Activity. Nanosized silsesquioxane [RSiO1.5]n units bridge a gap between organics and inorganics with their pure inorganic Si-O-Si main chain, surrounded by various organic substituents. Silsesquioxanes are often regarded as unique molecular models of silica, both for investigations into surface phenomena and heterogeneous catalysis.
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