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A New Insight Into the Mechanism of Loading of Granisetron, Naltrexone and Risperidone in Poly(Ortho Ester) and Poly (Lactic-Co-Glycolic Acid) As the Controlled Release Drug Delivery Systems Using a Computational Molecular Approach Publisher



Karami L1 ; Fayyazi N2, 3 ; Akbari M4 ; Molaeibaghbanan A2, 5 ; Maaza M4
Authors
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Authors Affiliations
  1. 1. Department of Cell and Molecular Biology, Faculty of Biological Sciences, Kharazmi University, Tehran, Iran
  2. 2. OGEN Intelligence pharmaceutical Company, Dubai, United Arab Emirates
  3. 3. Technology Incubator of Drug Manufacturing, Tehran University of Medical Sciences, Tehran, Iran
  4. 4. Nanosciences/Nanotechnology, College of Graduate Studies, University of South Africa (UNISA), Muckleneuk Ridge, P.O. Box 392, Pretoria, South Africa
  5. 5. Medical School, Shahid Beheshti University of Medical Sciences, Tehran, Iran

Source: Journal of Drug Delivery Science and Technology Published:2024


Abstract

Owing to the good biocompatibility, bioavailability, biodegradability, and low toxicity of polymeric nanoparticles, considerable research interest has been generated. These polymeric carriers enhance the therapeutic index and improve controlled drug release. In this study, molecular dynamics (MD) simulation of six designed systems were conducted to compare poly(ortho ester) (POE) and poly (lactic-co-glycolic acid) (PLGA) polymeric nanoparticles as carriers and delivery systems for three drugs: Granisetron, Naltrexone, and Risperidone. These drugs are FDA-approved under the brand name SUSTOL (Granisetron for anti-nausea and vomiting post-heavy chemotherapy), VIVITROL (Naltrexone for managing alcohol or opioid use disorder), and RISPERDAL CONSTA (Risperidone for treating schizophrenia). Various parameters, such as interaction energy, radius of gyration (Rg), solvent accessible surface area (SASA), distance, hydrogen bond, radial distribution function (RDF), and root mean square fluctuation (RMSF), were investigated. The MD simulations show good consistency with FDA-approved data, clearly illustrate why PLGA is suitable for NAL and RIS, and POE for GRS, as carriers in drug delivery. The findings, detailing mechanisms of polymer-drug interactions, have potential applications in (i) manufacturing and production of novel sustained-release drugs and biopolymers, (ii) identifying suitable patterns, and (iii) rationally designing new controlled-release drugs based on future artificial intelligence methods. © 2024 Elsevier B.V.
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