Improvement of anti-inflammatory and anticancer activities of poly(lactic-co-glycolic acid)-sulfasalazine microparticle via density functional theory,molecular docking and ADMET analysis |
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| Institution: | 1. Department of Chemistry, Faculty of Science, University of Guilan, P.O. Box 41335-1914 Rasht, Iran;2. Golestan Rheumatology Research Center, Golestan University of Medical Science, Gorgan, Iran;3. Reserch Institute of Mechanical Engineering, Department of Vibration Testing and Equipment Condition Monitoring, South Ural State University, Lenin Prospect 76, Chelyabinsk 454080, Russian Federation;4. Ischemic Disorders Research Center, Golestan University of Medical Sciences, Gorgan, Iran;5. Department of Physics, Faculty of Sciencesy of Medical Science, Gorgan, Iran;6. Cancer Research Center, Golestan University of Medical Sciences, Gorgan, Iran;7. Department of Chemical Sciences, Bernal Institute, University of Limerick, Limerick, Ireland;8. Faculty of Science and Natural Resources, Universiti Malaysia Sabah, 88400 Kota Kinabalu, Sabah, Malaysia;9. Department of Applied Science, Technological University of the Shannon, Moylish Park, Limerick V94 EC5T, Ireland;10. Department of Chemical Engineering, Ming Chi University of Technology, New Taipei City, Taiwan |
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| Abstract: | In the present study, we assessed improvement of anti-inflammatory activity and drug delivery of sulfasalazine (SSZ) by the poly(lactic-co-glycolic acid), (PLGA), in H2O and dichloromethane (DCM) environments via density functional theory (DFT), ADMET, and molecular docking. Our calculated results based on binding energy and thermodynamic parameter represents that the interaction between SSZ and PLGA in Complex A via double hydrogen bonds is stronger in comparison with Complex B. The analysis of Ultraviolet–visible (UV–VIS) spectra proved the interaction of SSZ with PLGA by time-dependent density functional theory (TDDFT). Infrared (IR) spectra demonstrated that the structure of PLGA was shifted in the presence of the SSZ. The interaction of SSZ with PLGA leads to an increase in dipole moment and higher solubility with more negative Gibbs free solvation energy (ΔGsolv) values and lowering of the energy gap (Eg). The obtained results by Molecular docking demonstrates that the interaction of SSZ via its carboxylate group with PLGA (complex A) had a strong interaction towards the binding pocket of the target and as a potential inhibitor of the COX-2, TNF-α, and IL-1 receptors at the binding site as compared with the complex B. |
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| Keywords: | Sulfasalazin PLGA Gibbs free solvation energy Anti-inflammatory activity Solubility |
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