Fluorouracil drug sensing characteristics of pristine and Al-doped BC3 nanosheets: Quantum chemical study

Two-dimensionalcovalent triazine frameworks as superior nanocarriers for the delivery of thioguanine anti-cancer drugs: a periodic DFT study

“…According to the performed and presented analyses, the introduced nanocarrier has come out very proud. One of the weaknesses of other researchers’ analysis of drug carriers is using techniques such as decorating and functionalizing carriers for good adsorption of the desired drug on the carrier, a costly and wrapped process, 23,24,37–43 while in the present study, the pristine CTF sheet without structural manipulations is presented as a promising vehicle for drug delivery.…”

“…37 In most of the studies in this field, it was observed that nanocarriers generally have desirable properties for DD by manipulating the structure. 23,24,[37][38][39][40][41][42][43] While we, like previous successful projects, 25,26,30,31 have decided to introduce a synthesized nanocarrier, without structural manipulation, which has the delivery and release properties of the TG anticancer drug and can be a viable alternative to the previously reported nanocarriers. Theoretical calculations substantially contribute to the delivery of various types of drugs on different systems.…”

Computational Evaluation on Molecular Structure, Charge, NMR, Electronic (HOMO-LUMO) Properties, and Spectroscopic Profiling of Pioglitazone with Molecular Docking Studies

“…The difference in energy between the HOMO and LUMO is called the energy band gap. This energy gap determines the molecular electrical transport property, chemical reactivity, optical polarizability, chemical hardness, and softness of the molecule [37][38][39].…”

Application of nitrogenated holey graphene for detection of volatile organic biomarkers in exhaled breath of humans with chronic kidney disease: a density functional theory study

“…The past several decades have witnessed increasing attention by researchers to nanomaterials owing to some superior properties such as high stability, small size, high speci c surface area, suitable surface modi cation property, and adjustable lifetime [14][15][16]. Nanomaterials have been the interest of many theoretical studies and became an exciting area for experimentalists .…”

“…Furthermore, these materials are suggested as highly sensitive biosensors to detect the expression of typical biological molecules at early stage of cancer [27][28][29]. In terms of the application of nanomaterials as sensors, sheets and nanotubes based on phosphorene, silicene, germanene, antimonene, and arsenene are also receiving great attentions from both the academic and industrial communities [30][31][32][33][34]. The ndings reported that different gas molecules could be sensed through adsorption on these materials.…”