Nano drug delivery systems: Molecular dynamic simulation

Mollazadeh, Shirin; Sahebkar, Amirhossein; Shahlaei, Mohsen; Moradi, Sajad

doi:10.1016/j.molliq.2021.115823

Cited by 48 publications

(12 citation statements)

References 98 publications

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“…However, the adsorption mechanisms of drugs in UiO-66 that are molecularly controlled have not been defined yet. Molecular dynamic (MD) simulation [19] is an effective tool to provide concrete insight into the systems by revealing the adsorption mechanism with the results being comparable to those obtained by experiments. Poojari et al [20] discovered that the cholesterol is not a suitable formulation component of an liposome-based drug delivery systems (LDSs) by MD simulation, whereas Subashini et al [21] estimated the uptake and release rate of drug carriers using MD simulation.…”

Section: Introductionmentioning

confidence: 90%

Molecular dynamics simulation study of drugs adsorption in UiO‐66

Zhang

Zhou

et al. 2022

Zeitschrift anorg allge chemie

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Metal‐organic frameworks (MOFs) are novel porous materials that have been extensively used in sensors, catalysis, gas storage and separation, and drug deliver owing to their adjustable pore size, large surface area and high porosity. Among diverse MOFs, UiO‐66 can be a promising carrier for drug delivery due to high porosity and chemical stability. However, the adsorption mechanism of drugs in UiO‐66 has not been identified and need a further investigation. Hence, we utilized molecular dynamic (MD) simulation to investigate the adsorption mechanism of UiO‐66 as drug carriers. The MD simulation of UiO‐66 exhibits the busulfan loading of 80 %, ibuprofen of 20 % and 5‐fluorouracil of 30 %, respectively. We also demonstrated that the host‐guest interaction between UiO‐66 and drugs is dominated by the Van der Waals force. UiO‐66 shows the highest affinity for busulfan compared with ibuprofen and 5‐fluorouracil. In addition, it is certified the linear relation between the adsorption atoms and the interaction energy, which could help us to predict the interaction energy between drugs and UiO‐66 by the contact atoms.

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Section: Introductionmentioning

confidence: 90%

Molecular dynamics simulation study of drugs adsorption in UiO‐66

Zhang

Zhou

et al. 2022

Zeitschrift anorg allge chemie

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“…Further exploration of valsartan-HEWL interaction, molecular docking, and dynamic simulation has been conducted using AutoDock 4.2.6 software and NAMD [ 32 , 36 ]. First, all the binding sites of HEWL were predicted using the SiteMap program, followed by molecular docking [ 37 ].…”

Section: Methodsmentioning

confidence: 99%

The effect of novel antihypertensive drug valsartan on lysozyme aggregation: A combined in situ and in silico study

Altwaijry¹,

Almutairi²,

Khan³

et al. 2023

Heliyon

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“…The simulation of delivery system behavior in silico becomes a more and more versatile tool regarding the development of new "green" synthesis technologies [201,202]. Currently, the neural networks take into account many years of research and medical practice to simplify the experimental study and allow for faster translating of novel pharmaceutical products to clinical practice [203].…”

Section: The Development Of Targeted Drug Delivery Systems From the Design To Clinical Trialsmentioning

confidence: 99%

Key Points in Remote-Controlled Drug Delivery: From the Carrier Design to Clinical Trials

Voronin

Abalymov

Svenskaya

et al. 2021

IJMS

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The increased research activity aiming at improved delivery of pharmaceutical molecules indicates the expansion of the field. An efficient therapeutic delivery approach is based on the optimal choice of drug-carrying vehicle, successful targeting, and payload release enabling the site-specific accumulation of the therapeutic molecules. However, designing the formulation endowed with the targeting properties in vitro does not guarantee its selective delivery in vivo. The various biological barriers that the carrier encounters upon intravascular administration should be adequately addressed in its overall design to reduce the off-target effects and unwanted toxicity in vivo and thereby enhance the therapeutic efficacy of the payload. Here, we discuss the main parameters of remote-controlled drug delivery systems: (i) key principles of the carrier selection; (ii) the most significant physiological barriers and limitations associated with the drug delivery; (iii) major concepts for its targeting and cargo release stimulation by external stimuli in vivo. The clinical translation for drug delivery systems is also described along with the main challenges, key parameters, and examples of successfully translated drug delivery platforms. The essential steps on the way from drug delivery system design to clinical trials are summarized, arranged, and discussed.

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Nano drug delivery systems: Molecular dynamic simulation

Cited by 48 publications

References 98 publications

Molecular dynamics simulation study of drugs adsorption in UiO‐66

Molecular dynamics simulation study of drugs adsorption in UiO‐66

The effect of novel antihypertensive drug valsartan on lysozyme aggregation: A combined in situ and in silico study

Key Points in Remote-Controlled Drug Delivery: From the Carrier Design to Clinical Trials

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