Structural analysis of dexrazoxane: Exploring tautomeric conformations

2021 ◽  
pp. 1-8
Author(s):  
Farnoosh Behboodyzad ◽  
Tahereh Mohseniabbasabadi ◽  
Nahal Ghanemnia ◽  
Ebrahim Balali
Keyword(s):  
Structural Analysis ◽  
Density Functional ◽  
Distribution Patterns ◽  
Heterocyclic Ring ◽  
Coupling Constants ◽  
Original Structure ◽  
Hydrogen Atoms ◽  
Functional Theory ◽  
Quadrupole Coupling

Structural analysis of dexrazoxane, as a cardioprotective agent, was done in this work by exploring formations of tautomeric conformations and investigating the corresponding effects. Density functional theory (DFT) calculations were performed to optimize the structures to evaluate their molecular and atomic descriptors. In addition to the original structure of dexrazoxane, eight tautomers were obtained with lower stability than the original compound. Movements of two hydrogen atoms in between nitrogen and oxygen atoms of heterocyclic ring put such significant effects. Moreover, electronic molecular orbital features showed effects of such tautomerism processes on distribution patterns and surfaces, in which evaluating the quadrupole coupling constants helped to show the role of atomic sites for resulting the features. As a consequence, the results indicated that the tautomeric formations could significantly change the features of dexrazoxane reminding the importance of carful medication of this drug for patients.

Structural analysis of an iron-assisted carbon monolayer for delivery of 2-thiouracil

2021 ◽  
pp. 1-9
Author(s):  
Azar Asgari Pari ◽  
Mohammad Yousefi ◽  
Susan Samadi ◽  
Mohammad Reza Allahgholi Ghasri ◽  
Maryam Bikhof Torbati
Keyword(s):  
Drug Delivery ◽  
Molecular Orbital ◽  
Density Functional ◽  
Dominant Role ◽  
Structural Features ◽  
Coupling Constants ◽  
Functional Theory ◽  
Quadrupole Coupling ◽  
Atomic Descriptors

An idea of employing an iron-assisted carbon (FeC) monolayer for delivery of 2-thiouracil (2TU) was examined in this work by analyzing structural features for singular and bimolecular models. Density functional theory (DFT) calculations were performed for optimizing the structures and evaluating molecular and atomic descriptors for analyzing the models systems. Two bimolecular models were obtained assigning by S-FeC and O-FeC models, in which each of S and O atom of 2TU was relaxed towards the Fe region of FeC surface in the mentioned models, respectively. The results indicated that both models were achievable with slightly more favorability for formation of S-FeC model. The obtained molecular orbital properties revealed the dominant role of FeC monolayer for managing future interactions of attached 2TU, which is indeed a major role for employing nanomaterials for targeted drug delivery purposes. In addition to energies and molecular orbital features, atomic quadrupole coupling constants indicated the benefit of employing FeC monolayer for drug delivery of 2TU.

Influence of C-Doping on the B-11 and N-14 Quadrupole Coupling Constants in Boron-Nitride Nanotubes: A DFT Study

2007 ◽  
Vol 62 (1-2) ◽  
pp. 56-60 ◽  
Author(s):  
Mahmoud Mirzaei ◽  
Nasser L. Hadipour ◽  
Mohammad Reza Abolhassani
Keyword(s):  
Boron Nitride ◽  
Density Functional ◽  
Computational Study ◽  
Boron Nitride Nanotubes ◽  
Coupling Constants ◽  
Carbon Doping ◽  
Hydrogen Atoms ◽  
Functional Theory ◽  
Quadrupole Coupling ◽  
C Doping

A computational study at the level of density functional theory (DFT) was carried out to investigate the influence of carbon doping (C-doping) on the 11B and 14N quadrupole coupling constants (CQ) in the (6,0) single-walled boron-nitride nanotube (BNNT). To this aim, a 10 Å length of BNNT consisting of 24 B atoms and 24 N atoms was selected where the end atoms are capped by hydrogen atoms. To follow the purpose, six C atoms were doped instead of three B and three N atoms as a central ring in the surface of the C-doped BNNT. The calculated CQ values for both optimized BNNT systems, raw and C-doped, reveal different electrostatic environments in the mentioned systems. It was also demonstrated that the end nuclei have the largest CQ values in both considered BNNT systems.

Density Functional Theory Studies of Bonding in Complexes H3N···XY of Ammonia and Dihalogen Molecules: A Comparison with Experimental Results from Rotational Spectroscopy

2002 ◽  
Vol 57 (6-7) ◽  
pp. 537-543 ◽  
Author(s):  
O. Kh. Poleshchuk ◽  
A. C. Legona
Keyword(s):  
Density Functional ◽  
Natural Bond Orbital ◽  
Coupling Constants ◽  
Rotational Spectroscopy ◽  
Charge Redistribution ◽  
Functional Theory ◽  
Quadrupole Coupling ◽  
Nuclear Quadrupole ◽  
Experimental Values

The electron density and nuclear quadrupole coupling constants (NQCC) of the H3N...XY (n a type in Mulliken notation) complexes, (X, Y = F, Cl, Br and I), are analyzed with the aid of density functional calculations. To demonstrate the quality of the calculations, various bond lengths and NQCCs obtained by using the hybrid Becke-Lee-Perdew-Yang functional are compared with the corresponding experimental values determined from rotational spectroscopy. An analysis of the NQCC values and various quantities derived fromthe natural bond orbital approach reveals that the molecular interaction is mainly electrostatic, with probably only a small extent of intermolecular electric charge redistribution on complex formation

Theoretical Insights into the Role of Water Molecule in The Aqueous/Cu(111) Interface during Corrosion Pathway

2014 ◽  
Vol 19 (4) ◽  
pp. 235-240
Author(s):  
Jun Hu ◽  
Xiao-yong Fan ◽  
Chao-Ming Wang
Keyword(s):  
Water Molecule ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Adsorbed Water ◽  
Dipole Interaction ◽  
Hydrogen Atoms ◽  
Functional Theory ◽  
Adsorbed Water Molecule ◽  
The One

The absorption and possible reaction paths during corrosion have been systematically identified at the molecular level by us-ing density functional theory calculations. The results show that the co-adsorbed water molecule has a two-fold impact on the corrosive kinetics process. The one is the solvation effect, where water molecule affects the various reactions through ion dipole interaction, without bond fracture and formation. Another is the H-transfer mediator, where the bond of co-adsorbed water molecule breaks and regenerates in order to transfer hydrogen atoms.

A boroxol ring doped zigzag boron nitride nanotube: a computational DFT study of the quadrupole coupling constant

2009 ◽  
Vol 87 (6) ◽  
pp. 647-652 ◽  
Author(s):  
Asadollah Boshra ◽  
Ahmad Seif
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Density Functional ◽  
Quadrupole Coupling Constant ◽  
Coupling Constants ◽  
Boron Nitride Nanotube ◽  
Coupling Constant ◽  
Functional Theory ◽  
Quadrupole Coupling ◽  
Dopant Atoms

Based upon density functional theory, we investigate the influence of oxygen dopant atoms that make a boroxol ring on the electrostatic properties of a zigzag (10, 0) boron nitride nanotube in which three of the nitrogen atoms are replaced by oxygen dopant atoms. The electric field gradient (EFG) tensors at the sites of 11B and 14N nuclei were calculated and converted to quadrupole coupling constants (CQ) in the two models of a perfect and a boroxol ring O-doped (10, 0) single-walled boron nitride nanotube (BNNT). Our calculations showed that the CQ values of the boron and nitrogen nuclei along the length of a perfect BNNT are divided into layers. Among the layers the mouth layers have the largest CQ magnitudes. In the doped model, in addition to the mouth layers, the CQ values of those nitrogen nuclei which directly bond to the boroxol ring are increased. However, the CQ values of the boron nuclei that make the boroxol ring and directly bond to the boroxol ring are decreased.

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