Borospherene-based biomarker for DNA sequencing: a DFT study

Kaur, Jupinder; Kumar, Ravinder

doi:10.1007/s10825-021-01731-6

Cited by 4 publications

(3 citation statements)

References 62 publications

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“…Kaur and Kumar [109] proposed a B 40 -based biomarker for DNA sequencing from the results of DFT calculations using the Perdew-Burke-Ernzerhof (PBE) functional along with a double-zeta polarized basis set (DZP). These authors reported that all nucleobases are adsorbed on the surface of the B 40 fullerene with the interaction energies of −18, −15, −16, and −23 kcal/mol for adenine, thymine, cytosine, and guanine, respectively.…”

Section: Biosensor Applicationsmentioning

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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Section: Biosensor Applicationsmentioning

confidence: 99%

Boron Clusters in Biomedical Applications: A Theoretical Viewpoint

Shakerzadeh¹,

Tahmasebi²,

Duong³

et al. 2022

Characteristics and Applications of Boron

View full text Add to dashboard Cite

show abstract

“…Interestingly, D 2d B 40 can also be an effective ligand to coordinate with many transition metals (e.g., Cu, Ag, Au, Sc, Y, La, U, and Ni). [18][19][20][21][22][23] At the same time, theoretical studies predict that metal-doped B 40 also has strong adsorption to small molecules, [24][25][26][27] and the B 40 borospherene can be used as a promising DNA base sensor 28 and effectively employed in determining the sequence of nucleobases in DNA. 29 The hollow cavity in D 2d B 40 can also effectively coordinate with transition metal fragments, such as C 6 H 6 Cr, C 5 H 5 Mn, and C 4 H 4 Fe, in which the Z 6 -B 6 hexagons and Z 7 -B 7 heptagons of B 40 could be viewed as independent coordination sites.…”

Section: Introductionmentioning

confidence: 99%

“…, Cu, Ag, Au, Sc, Y, La, U, and Ni). 18–23 At the same time, theoretical studies predict that metal-doped B 40 also has strong adsorption to small molecules, 24–27 and the B 40 borospherene can be used as a promising DNA base sensor 28 and effectively employed in determining the sequence of nucleobases in DNA. 29…”

Section: Introductionmentioning

confidence: 99%