ABSTRACT
Molecularly imprinted polymers (MIPs) have emerged as bespoke materials with versatile molecular applications. In this study, we propose a proof of concept for a methodology employing molecular dynamics (MD) simulations to guide the selection of functional monomers for curcuminoid binding in MIPs. Curcumin, demethoxycurcumin, and bisdemethoxycurcumin are phenolic compounds widely employed as spices, pigments, additives, and therapeutic agents, representing the three main curcuminoids of interest. Through MD simulations, we investigated prepolymerization mixtures composed of various functional monomers, including acrylamide (ACA), acrylic acid (AA), methacrylic acid (MAA), and N-vinylpyrrolidone (NVP), with ethylene glycol dimethacrylate (EGDMA) as the cross-linker and acetonitrile as the solvent. Curcumin was selected as the template molecule due to its structural similarity to the other curcuminoids. Notably, the prepolymerization mixture containing NVP as the functional monomer demonstrated superior molecular recognition capabilities toward curcumin. This observation was supported by higher functional monomer molecules surrounding the template, a lower total nonbonded energy between the template and monomer, and a greater number of hydrogen bonds in the aggregate. These findings suggest a stronger affinity between the functional monomer NVP and the template. We synthesized, characterized, and conducted binding tests on the MIPs to validate the MD simulation results. The experimental binding tests confirmed that the MIP-NVP exhibited higher binding capacity. Consequently, based on MD simulations, our computational methodology effectively guided the selection of the functional monomer, leading to MIPs with binding capacity for curcuminoids. The outcomes of this study provide a valuable reference for the rational design of MIPs through MD simulations, facilitating the selection of components for MIPs. This computational approach holds the potential for extension to other templates, establishing a robust methodology for the rational design of MIPs.
Subject(s)
Curcumin , Molecular Dynamics Simulation , Molecularly Imprinted Polymers , Curcumin/chemistry , Curcumin/analogs & derivatives , Curcumin/metabolism , Molecularly Imprinted Polymers/chemistry , Drug Design , Molecular Imprinting , Methacrylates/chemistry , Diarylheptanoids/chemistry , Molecular ConformationABSTRACT
El objetivo de este estudio es describir las principales bases de datos bibliográficas especializadas en enfermería y medicina que sirven como herramienta para la identificación y localización de artículos publicados en revistas científicas de enfermería. Finalmente, se percibe un aumento del libre acceso a las bases de datos fruto de un proceso de globalización y cooperación entre los países latinoamericanos, y del acceso gratuito a éstas por parte de las instituciones productoras públicas y de las creadas sin ánimos de lucro. Además, se observa un crecimiento de bases de datos especializadas en enfermería y una mayor incorporación de artículos en las bases de datos de cobertura internacional
The objective of this study is to describe the main bibliographical databases specialized in nursing and medicine serving as tool for the identification and retrieval of articles published in scientific journal of nursing. An increase of free database access as a consequence of both the process of globalization and the cooperation among Latin American countries is perceived. Also, increasingly more public institutions as well as non-profit organizations are making their databases freely available to the public. Furthermore, a growth of databases specialized in nursing is observed as well as the inclusion of a greater proportion of nursing-related articles in databases of international scope