Adsorption of doxepin drug on the surface of B12N12 and Al12N12 nanoclusters: DFT and TD-DFT perspectives

Balali, Ebrahim; Davatgaran, Sanaz; Sheikhi, Masoome; Shahab, Siyamak; Kaviani, Sadegh

doi:10.3233/mgc-210083

Cited by 11 publications

(1 citation statement)

References 39 publications

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“…A key requirement for a drug delivery system is that the delivery of the drug to the targeted sites needs to be associated with a considerable decrease in adverse effects. It is worth mentioning that the experimental research in this field is rather long and expensive, and thereby computational studies can effectively help experimentalists in the design of nanocarriers [30][31][32][33][34][35][36][37][38][39][40][41][42][43][44][45]. In this regard, the nature of the interactions between drugs and nanostructures emerges as an essential step.…”

Section: Introductionmentioning

confidence: 99%

Boron Clusters in Biomedical Applications: A Theoretical Viewpoint

Shakerzadeh¹,

Tahmasebi²,

Duong³

et al. 2022

Characteristics and Applications of Boron

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In this chapter, we presented an analysis of the recent advances in the applications of boron clusters in biomedical fields such as the development of biosensors and drug delivery systems on the basis of quantum chemical calculations. Biosensors play an essential role in many sectors, e.g., law enforcement agencies for sensing illicit drugs, medical communities for detecting overdosed medications from human and animal bodies, etc. The drug delivery systems have theoretically been proposed for many years and subsequently implemented by experiments to deliver the drug to the targeted sites by reducing the harmful side effects significantly. Boron clusters form a rich and colorful family of atomic clusters due to their unconventional structures and bonding phenomena. Boron clusters and their complexes have various biological activities such as the drug delivery, imaging for diagnosis, treatment of cancer, and probe of protein-biomolecular interactions. For all of these reactivities, the interaction mechanisms and the corresponding energetics between biomaterials and boron clusters are of essential importance as a basic step in the understanding, and thereby design of relevant materials. During the past few years, attempts have been made to probe the nature of these interactions using quantum chemical calculations mainly with density functional theory (DFT) methods. This chapter provides a summary of the theoretical viewpoint on this issue.

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