Dataset Information

Molecular Modeling to Study Dendrimers for Biomedical Applications.

ABSTRACT: Molecular modeling techniques provide a powerful tool to study the properties of molecules and their interactions at the molecular level. The use of computational techniques to predict interaction patterns and molecular properties can inform the design of drug delivery systems and therapeutic agents. Dendrimers are hyperbranched macromolecular structures that comprise repetitive building blocks and have defined architecture and functionality. Their unique structural features can be exploited to design novel carriers for both therapeutic and diagnostic agents. Many studies have been performed to iteratively optimise the properties of dendrimers in solution as well as their interaction with drugs, nucleic acids, proteins and lipid membranes. Key features including dendrimer size and surface have been revealed that can be modified to increase their performance as drug carriers. Computational studies have supported experimental work by providing valuable insights about dendrimer structure and possible molecular interactions at the molecular level. The progress in computational simulation techniques and models provides a basis to improve our ability to better predict and understand the biological activities and interactions of dendrimers. This review will focus on the use of molecular modeling tools for the study and design of dendrimers, with particular emphasis on the efforts that have been made to improve the efficacy of this class of molecules in biomedical applications.

SUBMITTER: Martinho N

PROVIDER: S-EPMC6270869 | biostudies-literature | 2014 Dec

REPOSITORIES: biostudies-literature

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Molecular Modeling to Study Dendrimers for Biomedical Applications.

Martinho Nuno N Florindo Helena H Silva Liana L Brocchini Steve S Zloh Mire M Barata Teresa T

Molecules (Basel, Switzerland) 20141208 12

Molecular modeling techniques provide a powerful tool to study the properties of molecules and their interactions at the molecular level. The use of computational techniques to predict interaction patterns and molecular properties can inform the design of drug delivery systems and therapeutic agents. Dendrimers are hyperbranched macromolecular structures that comprise repetitive building blocks and have defined architecture and functionality. Their unique structural features can be exploited to ...[more]

PMID: 25493631

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Project description:The detection of molecular traces in the environment is a technical problem that is critical in pollutant control procedures at all stages of spacecraft assembly, in space flight, as well as in other technological processes such as food production, medical diagnostics, environmental control, warfare. However, in the aerospace industry, it is necessary to detect molecular traces of contaminants with extreme sensitivity, as even concentrations as low as part-per-billion (ppb) can be critical during long missions. The high sensitivity of the Volatile Organic Compounds (VOCs) detection within the air can be a challenge because of the poor affinity of VOC's to the metal surface of the sensor substrate. In this work, we present a surface-enhanced Raman scattering (SERS) spectroscopy technique as a highly sensitive and selective molecular sensor for gas trace detection not sensitive to molecules adsorbtion on sensing element. The developed hybrid SERS platform for molecular trace detection is supported by the hybrid nanoplasmonic porous silicon membrane in conjunction with micropump to achieve the trace level detection of VOCs in the environment. The combination of silicon membrane, made by electrochemical etching of the microchannels in the silicon chip, with chemical deposition of the silver nanoparticles inside the channels, produce a porous Ag nanoparticles membrane with a high density of plasmonic nanostructures ("hot spots"). The micropump integrated with the SERS sensor, pump the air with VOC's molecules through the plasmonic membrane "hot spots" to increase the probability of interaction of VOC's molecules with SERS substrate and to increase the enhancement factor. The sensor chip structure was designed, gas flow in the sensor was simulated, and the sensor was fabricated using 3D printing. The limit of detection of hydrazine with concentration level 10-12 M from solution and the vapor phase 0.1 ppm was demonstrated. The anisole vapors with concentration 0.5 ppb spectra in the air were recorded. Our results demonstrate that plasmonic membrane can be used as a high enhancement factor SERS sensor for many pollutants molecules detection with the nanomolar sensitivity and can be applied in the design of sensors for space applications, environment control, biomedical diagnostic.Supplementary informationThe online version contains supplementary material available at 10.1007/s12567-021-00356-6.

Dataset Information

Molecular Modeling to Study Dendrimers for Biomedical Applications.

Publications

Molecular Modeling to Study Dendrimers for Biomedical Applications.

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