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• W4311138822 endingPage "111171" @default.
• W4311138822 startingPage "111171" @default.
• W4311138822 abstract "Nanostructured materials with potent physicochemical behaviors have received remarkable attention for drug delivery applications. Efficiency of a drug can be improved by increasing its solubility, stability, bioavailability, and site-specific delivery. In this work, comprehensive investigations on the noncovalent functionalization of chitosan with the drug teriflunomide were performed through dispersion-corrected density functional theory (DFT) simulations. Various configurations for the interacting drug with the chitosan nanocarrier were examined in implicit solvent media. The interaction energies indicated that the binding of teriflunomide to chitosan is energetically favorable in aqueous solution with an interaction energy of −19.619 kcal/mol and bonding distances of around 2.0–2.5 Å. The solvation energy revealed higher solubility of the teriflunomide–chitosan complex compared to free teriflunomide, making chitosan a suitable nanocarrier. The accuracy of our DFT-based interaction property results was validated by experimental data for similar molecular systems. The inclusion of dispersion forces significantly affected the interaction properties of the formed complex by increasing the interaction energy by about five orders of magnitude. Different basis sets gave similar results for the interaction properties. In addition, the molecular descriptors demonstrated a reduction in the teriflunomide toxicity accompanied by its enhanced reactivity in the presence of the chitosan carrier. The recovery time of teriflunomide at room temperature was desirable, with facile drug desorption and release, which makes chitosan a promising carrier for teriflunomide. The atom-in-molecule study indicated that the main binding of the drug to the nanocarrier was due to hydrogen bonds. The outcomes of the DFT-based molecular dynamic simulations demonstrated the stability of the teriflunomide–chitosan system in aqueous solution at room temperature. Our findings provide fundamental insights into the interaction properties of chitosan-based nanocarriers and show that chitosan can be a suitable carrier for teriflunomide, owing to its strong noncovalent interaction with teriflunomide, desired solubility of the complex, decreased toxicity and increased reactivity of teriflunomide, and fast recovery time of the adsorbed drug." @default.
• W4311138822 created "2022-12-23" @default.
• W4311138822 creator A5025144407 @default.
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• W4311138822 creator A5082004914 @default.
• W4311138822 date "2023-03-01" @default.
• W4311138822 modified "2023-10-18" @default.
• W4311138822 title "Molecular simulation investigations on interaction properties of the teriflunomide–chitosan complex in aqueous solution" @default.
• W4311138822 cites W1965173894 @default.
• W4311138822 cites W1965299221 @default.
• W4311138822 cites W1968506014 @default.
• W4311138822 cites W1981368803 @default.
• W4311138822 cites W1982304840 @default.
• W4311138822 cites W1983989992 @default.
• W4311138822 cites W1986003084 @default.
• W4311138822 cites W1988091937 @default.
• W4311138822 cites W1991517006 @default.
• W4311138822 cites W1995958134 @default.
• W4311138822 cites W2008708918 @default.
• W4311138822 cites W2010860564 @default.
• W4311138822 cites W2016800344 @default.
• W4311138822 cites W2020282973 @default.
• W4311138822 cites W2030092313 @default.
• W4311138822 cites W2042058400 @default.
• W4311138822 cites W2044607163 @default.
• W4311138822 cites W2047524879 @default.
• W4311138822 cites W2055230539 @default.
• W4311138822 cites W2064775943 @default.
• W4311138822 cites W2067718414 @default.
• W4311138822 cites W2071955309 @default.
• W4311138822 cites W2073328513 @default.
• W4311138822 cites W2082037815 @default.
• W4311138822 cites W2089962804 @default.
• W4311138822 cites W2093981928 @default.
• W4311138822 cites W2111705896 @default.
• W4311138822 cites W2127410754 @default.
• W4311138822 cites W2132525235 @default.
• W4311138822 cites W2143463421 @default.
• W4311138822 cites W2148941593 @default.
• W4311138822 cites W2196242021 @default.
• W4311138822 cites W2253506047 @default.
• W4311138822 cites W2282612962 @default.
• W4311138822 cites W2317480363 @default.
• W4311138822 cites W2327161550 @default.
• W4311138822 cites W2333251875 @default.
• W4311138822 cites W2344598639 @default.
• W4311138822 cites W2345316841 @default.
• W4311138822 cites W2409266917 @default.
• W4311138822 cites W2560436998 @default.
• W4311138822 cites W2605587826 @default.
• W4311138822 cites W2740385597 @default.
• W4311138822 cites W2768654546 @default.
• W4311138822 cites W2776643323 @default.
• W4311138822 cites W2778199472 @default.
• W4311138822 cites W2789928130 @default.
• W4311138822 cites W2883251402 @default.
• W4311138822 cites W2883728232 @default.
• W4311138822 cites W2916793010 @default.
• W4311138822 cites W2924938747 @default.
• W4311138822 cites W2944681437 @default.
• W4311138822 cites W2963559661 @default.
• W4311138822 cites W2974578101 @default.
• W4311138822 cites W2983604024 @default.
• W4311138822 cites W3000464170 @default.
• W4311138822 cites W3009993694 @default.
• W4311138822 cites W3013002235 @default.
• W4311138822 cites W3039054082 @default.
• W4311138822 cites W3049495358 @default.
• W4311138822 cites W3091995238 @default.
• W4311138822 cites W3097558718 @default.
• W4311138822 cites W3107199891 @default.
• W4311138822 cites W3117522827 @default.
• W4311138822 cites W3118546618 @default.
• W4311138822 cites W3133421834 @default.
• W4311138822 cites W3158086260 @default.
• W4311138822 cites W3191653623 @default.
• W4311138822 cites W3192746941 @default.
• W4311138822 cites W3213065640 @default.
• W4311138822 cites W4200494307 @default.
• W4311138822 cites W4223584744 @default.
• W4311138822 cites W4231649355 @default.
• W4311138822 cites W4280559834 @default.
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• W4311138822 doi "https://doi.org/10.1016/j.jpcs.2022.111171" @default.
• W4311138822 hasPublicationYear "2023" @default.
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