International Journal For Multidisciplinary Research

E-ISSN: 2582-2160   •   Impact Factor: 9.24

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Molecular Dynamics Simulation and Hydration Shell Analysis of Memantine, Dorzolamide, and Moxifloxacin Hydrochlorides: Insights into Drug-Solvent Interactions and Aggregation Behavior

Author(s) Ravinuthala Yesupadamu
Country India
Abstract MD simulations have become an effective computational method to study the solvent interaction of a drug at the molecular scale. The paper is an exploration of the hydration shell of, intermolecular interaction of, and aggregation behavior of three pharmacologically important hydrochloride salts, memantine hydrochloride (MEM·HCl ), dorzolamide hydrochloride (DRZ·HCl ), and moxifloxacin hydrochloride (MOX·HCl ) in aqueous solutions. Through classical MD simulations with explicit solvent models, we studied thermophysical characteristics, such as apparent molar volumes, hydration numbers, and radial distribution functions (RDFs), between different temperatures (300.15 and 320.15 K). It was noted that MEM·HCl, DRZ.HCl, and MOX.HCl had different tendencies to form solvation with MEM.HCl has structure-making capacity (enhanced hydrogen bonding networks), DRZ.HCl, having intermediate hydration tendencies, and MO First hydration shell distances of 2.832 A of drug-water interactions were revealed in RDF analysis with a coordination number of 4.5-6.8 water molecules. The results offer imperative information on the development of formulation approaches, optimisation of bioavailability, and structure-centered drug development of these clinically significant pharmaceutical molecules.
Keywords Molecular dynamics simulation, hydration shell, radial distribution function, memantine hydrochloride, dorzolamide hydrochloride, moxifloxacin hydrochloride, drug-solvent interactions, aggregation behavior.
Published In Volume 7, Issue 3, May-June 2025
Published On 2025-06-05
DOI https://doi.org/10.36948/ijfmr.2025.v07i03.68541
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E-ISSN 2582-2160
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