Investigation the atomic arrangement and stability of the fluid inside a rough nanochannel in both presence and absence of different roughness by using of accurate nano scale simulation

Alipour, Pedram; Toghraie, Davood; Karimipour, Arash

doi:10.1016/j.physa.2019.04.243

Cited by 24 publications

(1 citation statement)

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“…To attain best usage of nanomaterials in medical devices, biosensors etc., researchers investigate the behaviour of atomic structures in nanoparticles and flow behaviour, heat transfer properties of nanoparticles in atomic channels (Jiang et al 2020 ; Abdelmalek et al 2020 ; Farzinpour et al 2020 ; Liu et al 2019a , 2020 ). Accurate nanoscale simulations of the stability of the fluid inside nanochannels have also been reported (Alipour et al 2019 ). Thermal conductivity and other physical properties of nanocoolant made from silver nanoparticles produced through green technology and coconut oil have been studied (Sarafraz et al 2016 ).…”

Section: Introductionmentioning

confidence: 99%

Molecular level investigation of curcumin self-assembly induced by trigonelline and nanoparticle formation

et al. 2020

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Nanoparticle-facilitated drug delivery forms the core of medicine nowadays with the drug being delivered right at the target, reducing side effects and enhancing therapeutic value. Nanoparticles derived from natural compounds are further a point of focus being biocompatible and safe by and large. In this study, we have performed HF/6-31G calculations coupled with intermolecular interaction calculations and nanoscale molecular dynamics simulations to investigate self-assemblage in curcumin induced by trigonelline. Similar to recently reported self-assemblage in curcumin induced by sugar, trigonelline, a natural antidiabetic derived from fenugreek, can also induce auto-catalyzed self-assemblage in curcumin to form nanoparticles. It has been shown that these nanoparticles may be utilized for the delivery of drugs with severe side effects especially for diabetic patients with triple benefit of being antidiabetic, biocompatible and safe. As an example, carriage of antidiabetic drug pioglitazone and anticancer drug taxol have been depicted utilizing nanoparticles of curcumin and trigonelline. Twenty five taxol molecules could be comfortably carried in a 50 nm nanoparticle with an average overall root mean square deviation of 2.89 Å with reference to initial positions. For the first time, this study shows the possibility of developing antidiabetic nanoparticles with plethora of opportunities for diabetic patients. The study is expected to motivate experimental verification and has a long lasting impact in medicinal chemistry.

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