Molecular dynamics simulation of the adsorption behavior of two different drugs on hydroxyapatite and Zn-doped hydroxyapatite

Shang, Shengcong; Zhao, Qing; Zhang, Dongqing; Sun, Ruixue; Tang, Yuanzheng

doi:10.1016/j.msec.2019.110017

Cited by 29 publications

(15 citation statements)

References 30 publications

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“…It is well established that simulations can be highly useful in developing novel and smart nanomedicine systems. In this regard, many efforts have been devoted to exploiting Molecular Dynamics (MD) (31)(32)(33)(34)(35), Density Functional Theory(DFT) (36), and Machine Learning (37)(38)(39) in discovering emerging and smart drug nanocarriers. Shariatinia and Mazloom-Jalali (40) perused the graphene containing chitosan as a carrier of anticancer ifosfamide drug through MD, in which, the N-doped graphene/chitosan was suggested as an effective drug carrier.…”

Section: Introductionmentioning

confidence: 99%

“…Shariatinia and Mazloom-Jalali (40) perused the graphene containing chitosan as a carrier of anticancer ifosfamide drug through MD, in which, the N-doped graphene/chitosan was suggested as an effective drug carrier. Furthermore, Shang et al (32) investigated the effect of Zn on the DOX adsorption capacity of hydroxyapatite. The MD simulations clarified that Zndoping can enhance the DOX adsorption capacity of the hydroxyapatite.…”

Section: Introductionmentioning

confidence: 99%

“…Furthermore, Shang et al . ( 32 ) investigated the effect of Zn on the DOX adsorption capacity of hydroxyapatite. The MD simulations clarified that Zn-doping can enhance the DOX adsorption capacity of the hydroxyapatite.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Engineering the pH-Sensitivity of the Graphene and Carbon Nanotube Based Nanomedicines in Smart Cancer Therapy by Grafting Trimetyl Chitosan

et al. 2020

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Purpose The aim of this study was to introduce a smart and responsive drug carrier for Doxorubicin (DOX) and Paclitaxel (PAX) for desirable therapeutic application. Method Loading and releasing of DOX and PAX from smart and pH-sensitive functionalized single-walled carbon nanotube (SWCNTs) and graphene carriers have been simulated by molecular dynamics. The influences of chitosan polymer on proposed carriers have been studied, and both carriers were functionalized with carboxyl groups to improve the loading and releasing properties of the drugs. Results The results showed that DOX could be well adsorbed on both functionalized SWCNTs and graphene. In contrast, there was a weak electrostatic and Van der Waals interaction between both these drugs and carriers at cancerous tissues, which is highly favorable for cancer therapy. Adding trimethyl chitosan (TMC) polymer to carriers facilitated DOX release at acidic tissues. Furthermore, at blood pH, the PAX loaded on the functionalized SWCNTs carrier represented the highest dispersion of the drug while the DOX-graphene showed the highest concentration of the drug at a point. In addition, the mean-square displacement (MSD) results of PAX-graphene indicated that the PAX could be adsorbed quickly and be released slowly. Finally, functionalized graphene-TMC-PAX is a smart drug system with responsive behavior and controllable drug release, which are essential in cancer therapy. Conclusion Simultaneous application of the carboxyl group and TMC can optimize the pH sensitivity of the SWCNTs and graphene to prepare a novel and smart drug carrier for cancer therapy.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Engineering the pH-Sensitivity of the Graphene and Carbon Nanotube Based Nanomedicines in Smart Cancer Therapy by Grafting Trimetyl Chitosan

et al. 2020

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“…In general, the discovery of new materials is very challenging, costly, and time-consuming. In this sense, advanced computational tools, and methods such as: QSAR, combinatorial chemistry, machine learning, molecular dynamics and molecular docking techniques have become powerful tools at various stages of materials and process development [ 82 , 83 ].…”

Section: Application Of Modern Computational Methods In Hap Based Materialsmentioning

confidence: 99%

Advanced Materials Based on Nanosized Hydroxyapatite

et al. 2021

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The development of new materials based on hydroxyapatite has undergone a great evolution in recent decades due to technological advances and development of computational techniques. The focus of this review is the various attempts to improve new hydroxyapatite-based materials. First, we comment on the most used processing routes, highlighting their advantages and disadvantages. We will now focus on other routes, less common due to their specificity and/or recent development. We also include a block dedicated to the impact of computational techniques in the development of these new systems, including: QSAR, DFT, Finite Elements of Machine Learning. In the following part we focus on the most innovative applications of these materials, ranging from medicine to new disciplines such as catalysis, environment, filtration, or energy. The review concludes with an outlook for possible new research directions.

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“…First-principles theoretical tools have been applied to better understand the physiochemical interaction of anticancer and anthelmintic drugs gatifloxacin and mebendazole at the atomic level with a purpose of improving effectiveness of the drug [23]. Ab initio techniques and molecular dynamics have also been used to investigate the influence of cation doping on hydroxyapatite (HAP), a chemical base for drug carrier, where it is shown that Zn doping enhances the adsorption capacity of macromolecular drugs such as doxorubicin on HAP [24]. The success of HOI compounds in biomedical applications depends on proper choice, combination and spatial disposition of the external components in the supporting bioenvironment [25].…”

Section: Introductionmentioning

confidence: 99%

Electronic and optical properties of zinc based hybrid organic-inorganic compounds

Sahoo

Anene

Nayak

et al. 2020

Mater. Res. Express

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There is significant interest in hybrid organic-inorganic (HOI) compounds since these materials offer multiple functionalities and properties that can be tailored at the mesoscopic and nanoscale levels. HOIs investigated for photovoltaic applications typically contain lead or mercury. There is considerably less work done on Zn-based HOIs. These could potentially be considered in biomedical applications due to presence of organic components and the biocompatibility of Zn cations. Using a systematic materials selection approach, we have carried out a detailed search of Zn-HOI compounds in two comprehensive experimental crystallographic repositories: Inorganic Crystal Structure Database and American Mineralogist Crystal Structure Database. Thirteen Zn-HOI compounds are discovered: CuZnO 2 (CO 3 ), Zn(C 2 O 4 ), ((CH 3 ) 2 NH 2 )Zn 3 (PO 4 )(HPO 4 ) 2 , (CH 3 NH 3 )Zn 4 (PO 4 ) 3 , Zn(N(CH 2 PO 3 H) 3 )(H 2 O) 3 , (CH 3 NH 3 )Zn(HCO 2 ) 3 , Zn 4 (CO 3 ) 2 , Zn 8 (HPO 4 ) 16 (C 2 H 8 N) 8 , Zn 5 (CO 3 ) 2 , (Mg 2 Zn) 8 (CO 3 ) 2 (OH), Zn 7 (CO 3 ) 2 (OH) 10 , Ca 3 Zn 2 (PO 4 )CO 3 (OH).2H 2 O, and Zn(CO 3 ). We have then performed first principles calculations via density functional theory with hybrid functional treatment to determine the electronic band gap and optical response of these materials. Our computations show that eleven of the thirteen compounds have insulating properties with band gaps ranging from 2.8 eV to 6.9 eV. Ten of these are found to have a high absorbance in the far ultra-violet (FUV) region of 200-112 nm wavelength. For example, the absorption coefficient of (CH 3 NH 3 )Zn(HCO 2 ) 3 is ∼0.75×10 5 cm −1 for F 2 excimer laser energy (wavelength ∼157 nm) which is more than three orders higher than the average tissue absorbance (∼10 1.5 cm −1 ) and the refractive index of 1.85 is larger than typical biological matter which is in the range 1.36-1.49. These results suggest that Zn-HOIs could potentially find applications in photothermolysis and UV protection.

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Molecular dynamics simulation of the adsorption behavior of two different drugs on hydroxyapatite and Zn-doped hydroxyapatite

Cited by 29 publications

References 30 publications

Engineering the pH-Sensitivity of the Graphene and Carbon Nanotube Based Nanomedicines in Smart Cancer Therapy by Grafting Trimetyl Chitosan

Engineering the pH-Sensitivity of the Graphene and Carbon Nanotube Based Nanomedicines in Smart Cancer Therapy by Grafting Trimetyl Chitosan

Advanced Materials Based on Nanosized Hydroxyapatite

Electronic and optical properties of zinc based hybrid organic-inorganic compounds

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