Theoretical study of solvent and co-solvent effects on the interaction of Flutamide anticancer drug with Carbon nanotube as a drug delivery system

Heravi, Mohammad Reza Poor; Raissi, Heidar; Morsali, Ali

doi:10.1016/j.molliq.2017.10.078

Cited by 60 publications

(10 citation statements)

References 55 publications

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“…Carbon Dots - (Erimban and Daschakraborty, 2020) Carbon Nanotubes - (Panczyk et al, 2013(Panczyk et al, , 2020Izadyar et al, 2016;Li et al, 2016a;Rungrotmongkol and Poo-arporn, 2016;Hashemzadeh and Raissi, 2017;Kamel et al, 2017;Wolski et al, 2017aWolski et al, , 2018Wolski et al, , 2020Wolski et al, , 2019Zaboli and Raissi, 2017;Karnati and Wang, 2018;Kavyani et al, 2018a,b;Zhang et al, 2018;Contreras et al, 2019;Dehneshin et al, 2019;Mortazavifar et al, 2019;Kordzadeh et al, 2019;Ghadri et al, 2020;Maleki et al, 2020;Pakdel et al, 2020;Pennetta et al, 2020) Dendrimers - (Kojima et al, 2000;Lee et al, 2002Maiti and Bagchi, 2006;Lee and Larson, 2008Vasumathi and Maiti, 2010;Nandy and Maiti, 2011;Huynh et al, 2012;Nandy et al, 2012Nandy et al, , 2013Jain et al, 2013Jain et al, , 2016Kłos and Sommer, 2013;Tian and Ma, 2013;Tu et al, 2013;Martinho et al, 2014;Wen et al, 2014;Jiang et al, 2015;…”

Section: Molecular Dynamics Simulation Applied To Nanomedicinementioning

confidence: 99%

Mechanistic Understanding From Molecular Dynamics Simulation in Pharmaceutical Research 1: Drug Delivery

Bunker

Róg

2020

Front. Mol. Biosci.

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In this review, we outline the growing role that molecular dynamics simulation is able to play as a design tool in drug delivery. We cover both the pharmaceutical and computational backgrounds, in a pedagogical fashion, as this review is designed to be equally accessible to pharmaceutical researchers interested in what this new computational tool is capable of and experts in molecular modeling who wish to pursue pharmaceutical applications as a context for their research. The field has become too broad for us to concisely describe all work that has been carried out; many comprehensive reviews on subtopics of this area are cited. We discuss the insight molecular dynamics modeling has provided in dissolution and solubility, however, the majority of the discussion is focused on nanomedicine: the development of nanoscale drug delivery vehicles. Here we focus on three areas where molecular dynamics modeling has had a particularly strong impact: (1) behavior in the bloodstream and protective polymer corona, (2) Drug loading and controlled release, and (3) Nanoparticle interaction with both model and biological membranes. We conclude with some thoughts on the role that molecular dynamics simulation can grow to play in the development of new drug delivery systems.

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Section: Molecular Dynamics Simulation Applied To Nanomedicinementioning

confidence: 99%

Mechanistic Understanding From Molecular Dynamics Simulation in Pharmaceutical Research 1: Drug Delivery

Bunker

Róg

2020

Front. Mol. Biosci.

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“…The electronegativity can be applied to determine the direction of the flow of electrons in a chemical system where the electrons move towards the higher electronegative region from a lower one [ 98 ].…”

Section: Basic Properties Investigated For Drug Delivery and Sensing mentioning

confidence: 99%

“…[ [191] , [192] , [193] ]. To transfer this drug directly to the cancerous cell, to minimize the side effects, M. Kamel et al, analyzed the potential of (5, 5) SWCNT for efficient delivery of flutamide drug, and how co-solvents like ethanol affects the interaction between the flutamide drug and (5, 5) SWCNT [ 98 ]. In the water solution for a particular orientation labeled as Configuration 3, the most negative adsorption energy value was observed with a minimum adsorbate-adsorbent distance and highest value for dipole moment.…”

Section: Carbon-based Ldns For Drug Delivery and Sensing Applicationsmentioning

confidence: 99%

The recent advancement of low-dimensional nanostructured materials for drug delivery and drug sensing application: A brief review

Rahman

Hossain

Ferdous

2020

Journal of Molecular Liquids

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In this review article, we have presented a detailed analysis of the recent advancement of quantum mechanical calculations in the applications of the low-dimensional nanomaterials (LDNs) into biomedical fields like biosensors and drug delivery systems development. Biosensors play an essential role for many communities, e.g. law enforcing agencies to sense illicit drugs, medical communities to remove overdosed medications from the human and animal body etc. Besides, drug delivery systems are theoretically being proposed for many years and experimentally found to deliver the drug to the targeted sites by reducing the harmful side effects significantly. In current COVID-19 pandemic, biosensors can play significant roles, e.g. to remove experimental drugs during the human trials if they show any unwanted adverse effect etc. where the drug delivery systems can be potentially applied to reduce the side effects. But before proceeding to these noble and expensive translational research works, advanced theoretical calculations can provide the possible outcomes with considerable accuracy. Hence in this review article, we have analyzed how theoretical calculations can be used to investigate LDNs as potential biosensor devices or drug delivery systems. We have also made a very brief discussion on the properties of biosensors or drug delivery systems which should be investigated for the biomedical applications and how to calculate them theoretically. Finally, we have made a detailed analysis of a large number of recently published research works where theoretical calculations were used to propose different LDNs for bio-sensing and drug delivery applications.

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“…Dendrimers havealso been used against human immunodeficiency viruses(HIV) [43][44][45], Alzheimer's disease [46,47], prion diseases [48,49], inflammation [50][51][52] and bacteria [53][54][55]. Quantum computing provides a powerful instrument for the analysis of drug delivery and other systems [56][57][58][59][60][61][62][63]. Fluorouracil (5-FU) that is found under the brandAdrucil, is an anticancer drugused for esophageal, colon, stomach [64] breast, pancreatic, and cervical cancers [64].…”

Section: Introductionmentioning

confidence: 99%

Nanostructures of PAMAM Dendrimers in Drug Delivery System for 5-Fluorouracil

Haghighi

Morsali

Bozorgmehr

et al. 2020

Journal of Siberian Federal University. Chemistry

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In this article, we studied five noncovalent structures for adsorption of 5 fluorouracil drug (5 FL) on poly(amidoamine) G0 generation dendrimer (PAMAMG0) carrier using M06-2X and B3LYPfunctionals. We investigate the quantum molecular descriptors and the binding and solvation energies in gas phase and aqueous solution. The energetic stability of non-bonded species (PAMAMG0/5-FL1-5) was shown through evaluation of binding free energies. The solvation free energies of PAMAMG0/5-FL1-5 are negative, indicating that the solvation process is spontaneous. We considered quantum molecular descriptors such as electrophilicity power and global hardness and found reduced toxicity of 5-FL drug near PAMAMG0 carrier as well as facilitated drug release. The AIM (Atoms In Molecule) analysis for all PAMAMG0/5-FL1-5 structures demonstrated that the pseudo-hydrogen and hydrogen bonds are essential in the functionalization of PAMAMG0 with 5-FL drug. We found thatthe structure in which 5-FL drug interacts with CO functional groups of PAMAMG0 is the most stable configuration

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Theoretical study of solvent and co-solvent effects on the interaction of Flutamide anticancer drug with Carbon nanotube as a drug delivery system

Cited by 60 publications

References 55 publications

Mechanistic Understanding From Molecular Dynamics Simulation in Pharmaceutical Research 1: Drug Delivery

Mechanistic Understanding From Molecular Dynamics Simulation in Pharmaceutical Research 1: Drug Delivery

The recent advancement of low-dimensional nanostructured materials for drug delivery and drug sensing application: A brief review

Nanostructures of PAMAM Dendrimers in Drug Delivery System for 5-Fluorouracil

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