A DFT, AIM and NBO study of isoniazid drug delivery by MgO nanocage

Ravaei, Isa; Haghighat, Mojtaba; Azami, S.M.

doi:10.1016/j.apsusc.2018.11.005

Cited by 57 publications

(18 citation statements)

References 31 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Therefore, nanoclusters have captured intense attention due to their unique properties, such as high oxidation potential, good thermal conductivity and thermal stability . There are a number of nanocluster particles, such as boron nitride, magnesium oxide, and gallium nitride nanoclusters, which have been theoretically investigated for adsorption of various drugs …”

Section: Introductionmentioning

confidence: 99%

A theoretical study on the pure and doped ZnO nanoclusters as effective nanobiosensors for 5‐fluorouracil anticancer drug adsorption

Zhihong

Pejhan

et al. 2020

Applied Organom Chemis

View full text Add to dashboard Cite

The electronic sensitivity and effectiveness of the pristine, Fe,‐ Mg‐, Al‐ and Ga‐doped ZnO nanoclusters interacted with 5‐fluorouracil (5‐FU) anticancer drug are theoretically investigated in the gas phase using the B3LYP/wB97XD density functional theory calculations with LANL2DZ basis set. It is concluded that 5‐FU adsorption on the doped nanoclusters has relatively higher adsorption energy as compared with the pristine zinc oxide. A number of thermodynamic parameters, such as band gap energy (Eg), adsorption energy (Ead), molecular electrostatic potential, global hardness (η) and density of electronic states, are attained and compared. Also, calculated geometrical parameters and electronic properties for the studied systems indicate that Mg‐ and Ga‐doped Zn12O12 present higher sensitivity to 5‐FU compared with the pristine nanocluster. Theoretical results reveal that adsorption of 5‐FU on the doped nanoclusters is influenced by the electronic conductance of the nanocluster. Therefore, Mg‐ and Ga‐doped ZnO can be considered as promising nanobiosensors for detection of 5‐FU in medicine.

show abstract

Section: Introductionmentioning

confidence: 99%

A theoretical study on the pure and doped ZnO nanoclusters as effective nanobiosensors for 5‐fluorouracil anticancer drug adsorption

Zhihong

Pejhan

et al. 2020

Applied Organom Chemis

View full text Add to dashboard Cite

show abstract

“…Introduction of diffuse excess electron is an efficient approach to improve the NLO response of various systems. Alkali metals can donate excess electrons easily due to low ionization potential (Redko et al, 2005) (Rad and Ayub, 2018a;Zheng et al, 2018b;Ravaei et al, 2019;Zhou et al, 2019). The geometrical, electrical, and optical properties of these nanocages will be altered on the introduction of alkali metal.…”

Section: Alkali Metal Doped Nanocagesmentioning

confidence: 99%

A Theoretical Perspective on Strategies for Modeling High Performance Nonlinear Optical Materials

et al. 2021

View full text Add to dashboard Cite

Nonlinear optical (NLO) materials have spanned a large area of science and technology owning to their potential applications in optoelectronics. The invention of the first Ruby laser has sparked a fresh interest in the area of nonlinear optics. The computational designing and experimental synthesis of organic and inorganic NLO materials with higher order nonlinearities come into vogue in the field of materials science. To date, several strategies including metal ligand framework, push pull mechanism, diradical character, and so on have been devised to enhance the NLO response of materials. In addition, introduction of diffuse excess electrons is an efficient approach to design noncentrosymmetric materials for nonlinear optics. The current review highlights a systematic array of different computational studies (covering the last decade of intensive research work) for the theoretical designing of NLO materials. In the present review, theoretical designing from the simplest NLO material to the complex alkali, alkaline earth, transition, and superalkali doped nanomaterials is summarized. The emergence of excess electrons strategy has played a pivotal role in enhancing the NLO properties especially hyperpolarizabilities. We expect that this review will provide a better understanding of the NLO responses of nanoclusters, paving the way for the advancement of hi-tech NLO materials to meet the real challenges in optoelectronics.

show abstract

“…The isonicotinic acid hydrazide (INH) with brand name Isoniazid, a prodrug to treat the deadly infectious disease tuberculosis (TB), which was previously discussed to be delivered using SWCNT by N. Saikia et al, was also proposed to be delivered using another MO framework Mg 12 O 12 nanocage by I. Ravaei et al [ 384 ]. The pristine Mg 12 O 12 nanocage made a strong interaction with INH drug with a maximum adsorption energy of −35.51 kcal/mol but failed to alter the reactivity and electronic properties with no noticeable change in the global reactivity parameters and H-L energy gap of the structures.…”

Section: Miscellaneous Ldns For Drug Delivery and Sensing Applicationmentioning

confidence: 99%

The recent advancement of low-dimensional nanostructured materials for drug delivery and drug sensing application: A brief review

Rahman

Hossain

Ferdous

2020

Journal of Molecular Liquids

View full text Add to dashboard Cite

In this review article, we have presented a detailed analysis of the recent advancement of quantum mechanical calculations in the applications of the low-dimensional nanomaterials (LDNs) into biomedical fields like biosensors and drug delivery systems development. Biosensors play an essential role for many communities, e.g. law enforcing agencies to sense illicit drugs, medical communities to remove overdosed medications from the human and animal body etc. Besides, drug delivery systems are theoretically being proposed for many years and experimentally found to deliver the drug to the targeted sites by reducing the harmful side effects significantly. In current COVID-19 pandemic, biosensors can play significant roles, e.g. to remove experimental drugs during the human trials if they show any unwanted adverse effect etc. where the drug delivery systems can be potentially applied to reduce the side effects. But before proceeding to these noble and expensive translational research works, advanced theoretical calculations can provide the possible outcomes with considerable accuracy. Hence in this review article, we have analyzed how theoretical calculations can be used to investigate LDNs as potential biosensor devices or drug delivery systems. We have also made a very brief discussion on the properties of biosensors or drug delivery systems which should be investigated for the biomedical applications and how to calculate them theoretically. Finally, we have made a detailed analysis of a large number of recently published research works where theoretical calculations were used to propose different LDNs for bio-sensing and drug delivery applications.

show abstract

A DFT, AIM and NBO study of isoniazid drug delivery by MgO nanocage

Cited by 57 publications

References 31 publications

A theoretical study on the pure and doped ZnO nanoclusters as effective nanobiosensors for 5‐fluorouracil anticancer drug adsorption

A theoretical study on the pure and doped ZnO nanoclusters as effective nanobiosensors for 5‐fluorouracil anticancer drug adsorption

A Theoretical Perspective on Strategies for Modeling High Performance Nonlinear Optical Materials

The recent advancement of low-dimensional nanostructured materials for drug delivery and drug sensing application: A brief review

Contact Info

Product

Resources

About