ArticleInternational journal of molecular sciences2022
Molecular Dynamics Simulation of Association Processes in Aqueous Solutions of Maleate Salts of Drug-like Compounds: The Role of Counterion.
Article in International journal of molecular sciences, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed.
- Isotherm Modeling and Statistical Physics Interpretation of Dye and Pesticide Adsorption on Activated Carbons for Environmental Remediation.ACS omega · 2025Article
- Prioritizing Computational Cocrystal Prediction Methods for Experimental Researchers: A Review to Find Efficient, Cost-Effective, and User-Friendly Approaches.International journal of molecular sciences · 2024Review
- Mechanosynthesis of Stable Salt Hydrates of Allopurinol with Enhanced Dissolution, Diffusion, and Pharmacokinetics.ACS omega · 2023Article
- Specific Proton-Donor Properties of Glycine Betaine. Metric Parameters and Enthalpy of Noncovalent Interactions in its Dimer, Water Complexes and Crystalline Hydrate.International journal of molecular sciences · 2023Article
- Supramolecular Organization in Salts of Riluzole with Dihydroxybenzoic Acids-The Key Role of the Mutual Arrangement of OH Groups.Pharmaceutics · 2023Article
- Fast Quantum Approach for Evaluating the Energy of Non-Covalent Interactions in Molecular Crystals: The Case Study of Intermolecular H-Bonds in Crystalline Peroxosolvates.Molecules (Basel, Switzerland) · 2022Article
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The study of the formation of microstructures during the interaction of a protonated drug-like compound (API) with a maleic acid monoanion sheds light on the assembly processes in an aqueous solution at the molecular level. Molecular dynamics (MD) simulations coupled with density functional theory (DFT) calculations made it possible to find initial hydrogen bonding motifs during the assembly process, leading to the formation of heterodimers and trimers. The process of trimer formation [protonated API-maleic acid monoanion-protonated API] proceeds through the formation of three intermolecular H-bonds by the CO
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