ArticleJournal of chemical information and modeling2026
Investigation of Novel Antiproliferative Drugs Interaction with mPEG
Article in Journal of chemical information and modeling, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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7 authors.
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Abstract
The therapeutic potential of many new drugs is limited by poor aqueous solubility. This work addresses the solubilization improvement of novel fluorescent dihydropyrazole-carbohydrazide derivatives (DPCH), with proven antiproliferative activity against human breast cancer, through encapsulation in three distinct methoxy poly(ethylene glycol)-poly(ε-caprolactone) (mPEG-PCL) diblock copolymers. All-atom molecular dynamics simulations (100 ns, CHARMM36 force field, NAMD) of 52 distinct configurations revealed favorable interactions between DPCHs and PCL residues, resulting in the formation of micellar supramolecular assemblies with PEG coronae that facilitate enhanced DPCH water solvation. Systematic evaluation of micelle size, composition (5, 14, and 21 copolymer strands; 20, 30, 40, 56, 84, 112, and 168 drug molecules), and hydrophobic chain length (PCL 1k, 2k, and 5k) through radial distribution functions, radius of gyration, solvent accessibility, RMSD analysis, and interaction energy calculations identified optimal encapsulation conditions. Regardless of the DPCH derivative tested, mPEG
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