Graphene-polyaniline composite as superior electrochemical sensor for detection of cyano explosives

Farooqi, Bilal Ahmad; Yar, Muhammad; Ashraf, Ayesha; Farooq, Umar; Ayub, Khurshid

doi:10.1016/j.eurpolymj.2020.109981

Cited by 42 publications

(13 citation statements)

References 67 publications

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“…Moreover, ωb97XD includes Grimme’s D2 dispersion model to effectively capture van der Waals interactions [ 57 ]. The electronic properties, such as frontier molecular orbitals (FMO), the natural bond order (NBO), and the electron density difference (EDD) for all the complexes were performed at the same level of theory [ 58 , 59 , 60 , 61 ]. Drug molecules are adsorbed on C 6 N 6 by different orientations to find the most stable geometry of each complex.…”

Section: Computational Methodologymentioning

confidence: 99%

Covalent Organic Framework (C6N6) as a Drug Delivery Platform for Fluorouracil to Treat Cancerous Cells: A DFT Study

et al. 2022

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Continuous studies are being carried out to explore new methods and carrier surfaces for target drug delivery. Herein, we report the covalent triazine framework C6N6 as a drug delivery carrier for fluorouracil (FU) and nitrosourea (NU) anti-cancer drugs. FU and NU are physiosorbed on C6N6 with adsorption energies of −28.14 kcal/mol and −27.54 kcal/mol, respectively. The outcomes of the non-covalent index (NCI) and quantum theory of atoms in molecules (QTAIM) analyses reveal that the FU@C6N6 and NU@C6N6 complexes were stabilized through van der Waals interactions. Natural bond order (NBO) and electron density difference (EDD) analyses show an appreciable charge transfer from the drug and carrier. The FU@C6N6 complex had a higher charge transfer (−0.16 e−) compared to the NU@C6N6 complex (−0.02 e−). Frontier molecular orbital (FMO) analysis reveals that the adsorption of FU on C6N6 caused a more pronounced decrease in the HOMO-LUMO gap (EH-L) compared to that of NU. The results of the FMO analysis are consistent with the NBO and EDD analyses. The drug release mechanism was studied through dipole moments and pH effects. The highest decrease in adsorption energy was observed for the FU@C6N6 complex in an acidic medium, which indicates that FU can easily be off-loaded from the carrier (C6N6) to a target site because the cancerous cells have a low pH compared to a normal cell. Thus, it may be concluded that C6N6 possesses the therapeutic potential to act as a nanocarrier for FU to treat cancer. Furthermore, the current study will also provide motivation to the scientific community to explore new surfaces for drug delivery applications.

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Section: Computational Methodologymentioning

confidence: 99%

Covalent Organic Framework (C6N6) as a Drug Delivery Platform for Fluorouracil to Treat Cancerous Cells: A DFT Study

et al. 2022

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“…134 The combination of PEG with other polymers such as hyaluronic acid, polyethyleneimine, and chitosan have also been intensively investigated in order to improve therapeutic effects of graphene-drug platforms. [34][35][36][37][38]136 PEI a cationic polymer is another type of widely explored polymers for the surface modification of graphene-based materials. 116,137,138 It was found that bare PEI with high molecular weight induced high cytotoxicity due to high cellular uptake and low biodegradability, while its hybridization with carbon materials resulted in a low cytotoxicity.…”

Section: Graphene-polymer Platforms In Drug Deliverymentioning

confidence: 99%

Functionalized Graphene Platforms for Anticancer Drug Delivery

Sattari¹,

Adeli²,

Beyranvand³

et al. 2021

IJN

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Two-dimensional nanomaterials are emerging as promising candidates for a wide range of biomedical applications including tissue engineering, biosensing, pathogen incapacitation, wound healing, and gene and drug delivery. Graphene, due to its high surface area, photothermal property, high loading capacity, and efficient cellular uptake, is at the forefront of these materials and plays a key role in this multidisciplinary research field. Poor water dispersibility and low functionality of graphene, however, hamper its hybridization into new nanostructures for future nanomedicine. Functionalization of graphene, either by covalent or non-covalent methods, is the most useful strategy to improve its dispersion in water and functionality as well as processability into new materials and devices. In this review, recent advances in functionalization of graphene derivatives by different (macro)molecules for future biomedical applications are reported and explained. In particular, hydrophilic functionalization of graphene and graphene oxide (GO) to improve their water dispersibility and physicochemical properties is discussed. We have focused on the anticancer drug delivery of polyfunctional graphene sheets.

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“…In addition to their utilization in photovoltaic devices, COPs show promising candidature as sensing materials owing to their chemical diversity, sensitivity, specificity, quick response mechanism, and room temperature operation . Sensing of hazardous chemical species that pose serious risks to human health, as well as to flora and fauna, even in small concentrations, by inexpensive and easily available sensors is highly desirable. − …”

Section: Introductionmentioning

confidence: 99%

Tailoring Polypyrrole and Polyaniline Polymers by Introducing Side Groups for Sensing and Photovoltaic Applications: A DFT Study

Garg

Goel

2022

ACS Appl. Electron. Mater.

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The study presents evidence gathered from density functional-based computational approach to assess the suitability of polypyrrole (PPy) and polyaniline (PAni) chains functionalized with different electron-donating (EDG) and -withdrawing (EWG) groups as sensing and photovoltaic devices. The results indicate that introducing strong EWG (such as CN and NO 2 ) in polymer backbone chains makes these conjugated organic polymers, a potential donor material in polymer-based solar cells. The photovoltaic efficiency has been expressed in terms of parameters like exciton binding energy (E b ), offset between LUMO levels (ΔE LUMO ), and open circuit voltage (V OC ) and is measured with reference to commonly used fullerene-based acceptor material. The calculated values of V OC imply the applicability of CN and NO 2 functionalized polymer derivatives in photovoltaic devices. Apart from photon absorption in the visible spectrum, the frontier orbitals of CN and NO 2 substituted derivatives are suitably aligned with the frontier orbitals of the acceptor to facilitate charge transfer between the two. A significant reduction in E gap and enhancement in absorption wavelength (λ max ) by attaching NO 2 and NH 2 −NO 2 infers their suitability for sensing applications. Therefore, NO 2 and NH 2 −NO 2 functionalized polymer derivatives opted for the sensitivity and selectivity toward different analytes (such as NO, NO 2 , and N 2 O), and all the optimizations were performed at the theory level of B3LYP/6-31G(d). Interaction between selected polymer derivatives and analytes has been interpreted in terms of interaction energy, frontier orbital analysis, charge transfer, and optical absorption spectra.

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Graphene-polyaniline composite as superior electrochemical sensor for detection of cyano explosives

Cited by 42 publications

References 67 publications

Covalent Organic Framework (C6N6) as a Drug Delivery Platform for Fluorouracil to Treat Cancerous Cells: A DFT Study

Covalent Organic Framework (C6N6) as a Drug Delivery Platform for Fluorouracil to Treat Cancerous Cells: A DFT Study

Functionalized Graphene Platforms for Anticancer Drug Delivery

Tailoring Polypyrrole and Polyaniline Polymers by Introducing Side Groups for Sensing and Photovoltaic Applications: A DFT Study

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