4.7 Article

Molecular dynamics insight of interaction between the functionalized-carbon nanotube and cancerous cell membrane in doxorubicin delivery

Related references

Note: Only part of the references are listed.
Article Computer Science, Interdisciplinary Applications

Computational methodology for drug delivery to the inner ear using magnetic nanoparticle aggregates

Krzysztof Talaska et al.

Summary: The proposed study aims to improve the efficiency of ear treatment by delivering drugs to the inner ear. The research presents a methodology for evaluating the magnetic forces required to move magnetic particle nanorobots (MNP) and their aggregates through the cochlea round window membrane (RWM). The results demonstrate the usability of the Lagrange-Euler method for determining the required magnetic force and provide insights into the parameters for the movement of MNP aggregates through RWM.

COMPUTER METHODS AND PROGRAMS IN BIOMEDICINE (2022)

Article Chemistry, Physical

Doxorubicin and Imatinib co-drug delivery using non-covalently functionalized carbon nanotube: Molecular dynamics study

Abdolhalim Torrik et al.

Summary: Multidrug resistance is a major obstacle to the success of anticancer treatments. This study used molecular dynamics simulations to investigate the co-loading of anticancer drugs Doxorubicin and Imatinib using carbon nanotubes coated with Chitosan and Polyethylene Glycol polymers. The results showed that the number of polymer chains affects the drug loading, and Chitosan polymer has a more significant impact on the loading process.

JOURNAL OF MOLECULAR LIQUIDS (2022)

Article Chemistry, Physical

Effect of temperature, pH, and terminal groups on structural properties of carbon nanotube-dendrimer composites: A coarse-grained molecular dynamics simulation study

Sajjad Kavyani et al.

Summary: Using coarse-grained molecular dynamics simulation, the structural properties of carbon nanotube-dendrimer (CNT-dendrimer) at different pHs and temperatures were studied. It was found that by manipulating the pH and temperature, the size of the cavities inside the dendrimer can be controlled, allowing the development of CNT-dendrimer delivery systems suitable for encapsulating molecules of different sizes. These systems show promise and customizability for drug delivery applications.

JOURNAL OF MOLECULAR LIQUIDS (2022)

Review Chemistry, Physical

A review of advancements in coarse-grained molecular dynamics simulations

Soumil Y. Joshi et al.

Summary: Coarse-grained molecular dynamics has become an efficient way to model large systems, but developing models and accurate interaction potentials remains challenging. Traditional parameterisation techniques, while tedious, are still widely used, and advanced optimization methods and machine learning can help develop models with higher transferability and accuracy more quickly.

MOLECULAR SIMULATION (2021)

Article Oncology

Fourth-generation chimeric antigen receptor T cells targeting folate receptor alpha antigen expressed on breast cancer cells for adoptive T cell therapy

Piriya Luangwattananun et al.

Summary: The study demonstrates the specificity of fourth-generation FR alpha-CAR T cells in lysing breast cancer cells and their anti-tumor activity in spheroid cultures.

BREAST CANCER RESEARCH AND TREATMENT (2021)

Article Chemistry, Physical

Quantum chemical analysis of 5-aminolevulinic acid anticancer drug delivery systems: Carbon nanotube, -COOH functionalized carbon nanotube and iron oxide nanoparticle

Azadeh Rezaei et al.

Summary: The study examined the binding energies, solvation energies and contributions of different carriers in drug delivery systems, showing that iron oxide nanoparticles have a significant advantage. Quantum molecular descriptors indicated increased reactivity of ALA near carbon nanotubes, functionalized carbon nanotubes, and iron oxide nanoparticles.

JOURNAL OF MOLECULAR LIQUIDS (2021)

Review Chemistry, Multidisciplinary

In Vivo T Cell-Targeting Nanoparticle Drug Delivery Systems: Considerations for Rational Design

Paula M. Cevaal et al.

Summary: T cells are important in immunity and repair and are implicated in diseases, making them attractive targets for treatment. The use of nanoparticles as carriers for therapeutic cargo has advantages, but delivering nanoparticles to T cells remains a challenge.

ACS NANO (2021)

Article Chemistry, Physical

Molecular Dynamics Assessment of Doxorubicin Adsorption on Surface-Modified Boron Nitride Nanotubes (BNNTs)

Parham Khoshbakht Marvi et al.

Summary: Loading therapeutic agents on boron nitride nanotubes and studying their surface modification with hydroxyl and amine functional groups have been shown to enhance the binding strength of drug complexes. Molecular dynamics simulations reveal that van der Waals energies play a more dominant role than electrostatic interactions, with negative values indicating a rapid, exothermic adsorption process. Overall, the study provides insights into the impact of nanotube properties and functionalization on drug delivery processes.

JOURNAL OF PHYSICAL CHEMISTRY B (2021)

Article Nanoscience & Nanotechnology

Cancer Cell Membrane Camouflaged Mesoporous Silica Nanoparticles Combined with Immune Checkpoint Blockade for Regulating Tumor Microenvironment and Enhancing Antitumor Therapy

Peiqi Zhao et al.

Summary: The study introduces a biocompatible and tumor acidic environment responsive CCM-camouflaged mesoporous silica nanoparticle (CMSN) loaded with dacarbazine (DTIC) and combined with aPD1 for improved antitumor efficacy.

INTERNATIONAL JOURNAL OF NANOMEDICINE (2021)

Article Multidisciplinary Sciences

Molecular dynamics simulation study of doxorubicin adsorption on functionalized carbon nanotubes with folic acid and tryptophan

Tahereh Arabian et al.

Summary: Molecular dynamics simulation was used to study the adsorption of the anticancer drug DOX on the surface of functionalized carbon nanotubes, showing strong interactions at physiological pH and easier drug release in acidic environments. The solubility of the nanotubes in aqueous solutions significantly increases after functionalization. The drug release process is influenced by pH variations and the protonation states of DOX and FCNT.

SCIENTIFIC REPORTS (2021)

Review Chemistry, Multidisciplinary

Folate Receptors' Expression in Gliomas May Possess Potential Nanoparticle-Based Drug Delivery Opportunities

Eva McCord et al.

Summary: Brain cancer affected around 23,890 adults and 3540 children in 2020, with current FDA-approved chemotherapeutic agents proving to be ineffective due to interference from the tumor microenvironment and their own toxicities, as well as the restrictive permeability of the blood brain barrier. Targeted nanoparticulate drug delivery systems offer a promising opportunity to overcome this barrier and selectively target tumor cells, with folate receptors identified as useful targets for drug delivery to the brain.

ACS OMEGA (2021)

Review Pharmacology & Pharmacy

Extracellular vesicles as a drug delivery system: A systematic review of preclinical studies

Pol Escude Martinez de Castilla et al.

Summary: This systematic review assesses the characteristics and trends of extracellular vesicles (EVs) in pre-clinical applications, providing a reliable basis for future applications of EVs in drug delivery and serving as a reference for regulatory guidelines.

ADVANCED DRUG DELIVERY REVIEWS (2021)

Review Pharmacology & Pharmacy

Design of liposomes as drug delivery system for therapeutic applications

Diana Guimaraes et al.

Summary: Liposomes are effective drug delivery systems that improve therapeutic efficacy, being nontoxic and biodegradable. Key aspects such as design, production techniques, drug loading, and characterization for in vitro and in vivo performance are essential for successful liposomal formulations. Other topics explored include functionalization, targeting strategies, stability, limitations, and current market applications of liposomes in various therapeutic fields.

INTERNATIONAL JOURNAL OF PHARMACEUTICS (2021)

Review Chemistry, Physical

Facile synthesis and applications of carbon nanotubes in heavy-metal remediation and biomedical fields: A comprehensive review

Robert Birundu Onyancha et al.

Summary: Carbon nanotubes (CNTs) have unique properties that make them applicable in various fields, particularly in medicine and environmental applications. Through chemical modification and functionalization, the parameters of CNTs can be controlled to improve functionality. CNTs have the potential to revolutionize human life by offering improved healthcare services and ensuring a safer environment.

JOURNAL OF MOLECULAR STRUCTURE (2021)

Article Engineering, Biomedical

Cylindrical polymer brushes-anisotropic unimolecular micelle drug delivery system for enhancing the effectiveness of chemotherapy

Shuang Bai et al.

Summary: By synthesizing cylindrical polymer brushes of different lengths, research on their delivery performance in cancer therapy was conducted. The shorter CPBs were found to have higher drug release efficiency and better anti-tumor effects.

BIOACTIVE MATERIALS (2021)

Article Computer Science, Interdisciplinary Applications

Molecular dynamics simulation of Doxorubicin loading with N-isopropyl acrylamide carbon nanotube in a drug delivery system

Reza Maleki et al.

COMPUTER METHODS AND PROGRAMS IN BIOMEDICINE (2020)

Article Computer Science, Interdisciplinary Applications

pH-sensitive loading/releasing of doxorubicin using single-walled carbon nanotube and multi-walled carbon nanotube: A molecular dynamics study

Reza Maleki et al.

COMPUTER METHODS AND PROGRAMS IN BIOMEDICINE (2020)

Review Materials Science, Biomaterials

Functionalized graphene oxide as a vehicle for targeted drug delivery and bioimaging applications

Neha Karki et al.

JOURNAL OF MATERIALS CHEMISTRY B (2020)

Article Biochemistry & Molecular Biology

DrugBank 5.0: a major update to the DrugBank database for 2018

David S. Wishart et al.

NUCLEIC ACIDS RESEARCH (2018)

Article Biophysics

Effect of drug amlodipine on the charged lipid bilayer cell membranes DMPS and DMPS plus DMPC: a molecular dynamics simulation study

Abbas Yousefpour et al.

EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS (2018)

Article Chemistry, Physical

Application of Berendsen barostat in dissipative particle dynamics for nonequilibrium dynamic simulation

Yuqing Lin et al.

JOURNAL OF CHEMICAL PHYSICS (2017)

Article Biochemical Research Methods

pH-controlled doxorubicin anticancer loading and release from carbon nanotube noncovalently modified by chitosan: MD simulations

Chompoonut Rungnim et al.

JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2016)

Article Biochemistry & Molecular Biology

Interaction of PEGylated anti-hypertensive drugs, amlodipine, atenolol and lisinopril with lipid bilayer membrane: A molecular dynamics simulation study

Abbas Yousefpour et al.

BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES (2015)

Article Biochemical Research Methods

Molecular dynamic simulation of Ca2+-ATPase interacting with lipid bilayer membrane

Samaneh Davoudi et al.

IET NANOBIOTECHNOLOGY (2015)

Article Biochemistry & Molecular Biology

Molecular dynamics simulation study of chitosan and gemcitabine as a drug delivery system

Fariba Razmimanesh et al.

JOURNAL OF MOLECULAR MODELING (2015)

Article Biochemistry & Molecular Biology

Intermediate states in the binding process of folic acid to folate receptor α: insights by molecular dynamics and metadynamics

Stefano Della-Longa et al.

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2015)

Article Chemistry, Multidisciplinary

Molecular dynamics simulations and free energy profile of Paracetamol in DPPC and DMPC lipid bilayers

Yousef Nademi et al.

JOURNAL OF CHEMICAL SCIENCES (2014)

Article Chemistry, Physical

Molecular dynamics simulation of nonsteroidal antiinflammatory drugs, naproxen and relafen, in a lipid bilayer membrane

Abbas Yousefpour et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2013)

Article Biochemistry & Molecular Biology

Carbon Nanotube-Encapsulated Drug Penetration Through the Cell Membrane: An Investigation Based on Steered Molecular Dynamics Simulation

Seyedeh Zahra Mousavi et al.

JOURNAL OF MEMBRANE BIOLOGY (2013)

Article Biochemistry & Molecular Biology

Folate-Conjugated PEG on Single Walled Carbon Nanotubes for Targeting Delivery of Doxorubicin to Cancer Cells

Lvye Niu et al.

MACROMOLECULAR BIOSCIENCE (2013)

Article Engineering, Biomedical

Single walled carbon nanotubes as drug delivery vehicles: Targeting doxorubicin to tumors

Lingjie Meng et al.

BIOMATERIALS (2012)

Review Chemistry, Medicinal

GAMESS As a Free Quantum-Mechanical Platform for Drug Research

Yuri Alexeev et al.

CURRENT TOPICS IN MEDICINAL CHEMISTRY (2012)

Article Chemistry, Multidisciplinary

Light- and pH-Responsive Release of Doxorubicin from a Mesoporous Silica-Based Nanocarrier

Nikola Z. Knezevic et al.

CHEMISTRY-A EUROPEAN JOURNAL (2011)

Article Biophysics

Definition and testing of the GROMOS force-field versions 54A7 and 54B7

Nathan Schmid et al.

EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS (2011)

Article Thermodynamics

Minichannels with carbon nanotube structured surfaces for cooling applications

S. Shenoy et al.

INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER (2011)

Article Materials Science, Biomaterials

Controlled release of drug from folate-decorated and graphene mediated drug delivery system: Synthesis, loading efficiency, and drug release response

D. Depan et al.

MATERIALS SCIENCE & ENGINEERING C-MATERIALS FOR BIOLOGICAL APPLICATIONS (2011)

Article Nanoscience & Nanotechnology

High-power lithium batteries from functionalized carbon-nanotube electrodes

Seung Woo Lee et al.

NATURE NANOTECHNOLOGY (2010)

Article Computer Science, Interdisciplinary Applications

An adaptive drug delivery design using neural networks for effective treatment of infectious diseases: A simulation study

Radhakant Padhi et al.

COMPUTER METHODS AND PROGRAMS IN BIOMEDICINE (2009)

Article Chemistry, Multidisciplinary

GridMAT-MD: A Grid-Based Membrane Analysis Tool for Use With Molecular Dynamics

William J. Allen et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)

Article Engineering, Environmental

A DFT study on nitrotriazines

Lemi Turker et al.

JOURNAL OF HAZARDOUS MATERIALS (2009)

Article Chemistry, Physical

Performance of B3LYP density functional methods for a large set of organic molecules

Julian Tirado-Rives et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)

Article Chemistry, Physical

P-LINCS: A parallel linear constraint solver for molecular simulation

Berk Hess

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)

Article Chemistry, Multidisciplinary

Software news and updates - CHARNIM-GUI: A web-based grraphical user interface for CHARMM

Sunhwan Jo et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2008)

Article Nanoscience & Nanotechnology

Probability of encapsulation of paclitaxel and doxorubicin into carbon nanotubes

T. A. Hilder et al.

MICRO & NANO LETTERS (2008)

Article Materials Science, Multidisciplinary

Chemically functionalized carbon nanotubes and their characterization using thermogravimetric analysis, Fourier transform infrared, and Raman spectroscopy

E Titus et al.

JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE (2006)

Article Chemistry, Physical

Flexible simple point-charge water model with improved liquid-state properties

YJ Wu et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Review Chemistry, Multidisciplinary

GROMACS: Fast, flexible, and free

D Van der Spoel et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2005)

Article Chemistry, Multidisciplinary

Sidewall carboxylic acid functionalization of single-walled carbon nanotubes

HQ Peng et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2003)

Article Biochemistry & Molecular Biology

The Protein Data Bank

HM Berman et al.

NUCLEIC ACIDS RESEARCH (2000)