Interaction of Sulforaphane with Cis-Platin: A Theoretical Study

2021 ◽  
Vol 20 (06) ◽  
pp. 581-588
Author(s):  
Elahe Akbari ◽  
Mansoor Namazian ◽  
Mohammad R. Noorbala
Keyword(s):  
Density Functional ◽  
Theoretical Study ◽  
Density Functional Theory Method ◽  
Stable Complex ◽  
Functional Theory ◽  
Wide Range ◽  
Points Of View ◽  
Main Component ◽  
High Level ◽  
Derivatives Of

Both sulforaphane (SF) and cisplatin (CP) are well-known anticancer drugs and in some cases, they are used simultaneously for the treatment of a wide range of cancers. SF is the main component of cruciferous vegetables such as broccoli. CP is a four-coordinated complex of platinum, Pt(NH3)Cl2. The interaction of SF with CP is important since a ligand of this inorganic complex might be replaced by SF. In this work, the complexation of SF with CP has been studied theoretically using an accurate high-level ab initio method, together with a reliable method of density functional theory method. Calculations are extended to solution phase by means of solvation model density. Different functional groups of SF are investigated so that the most active site of SF in reaction with CP is determined from both thermodynamics and kinetics points of view. Derivatives of SF have been also studied in order to improve their solbilities in aqueous solution. The results of this work show that SF can form a stable complex with CP and interactions of these two compounds should be considered.

Study of the Stability and Chemical Reactivity of a Series of Tetrazole Pyrimidine Hybrids by the Density Functional Theory Method (DFT)

2021 ◽  
Vol 37 (4) ◽  
pp. 805-812
Author(s):  
Ahissandonatien Ehouman ◽  
Adjoumanirodrigue Kouakou ◽  
Fatogoma Diarrassouba ◽  
Hakim Abdel Aziz Ouattara ◽  
Paulin Marius Niamien
Keyword(s):  
Density Functional ◽  
Theoretical Study ◽  
Molecular Descriptors ◽  
Chemical Reactivity ◽  
Density Functional Theory Method ◽  
Functional Theory ◽  
Reactivity Descriptors ◽  
The Density Functional Theory ◽  
The Stability ◽  
Global Reactivity Descriptors

Our theoretical study of stability and reactivity was carried out on six (06) molecules of a series of pyrimidine tetrazole hybrids (PTH) substituted with H, F, Cl, Br, OCH3 and CH3 atoms and groups of atoms using the density function theory (DFT). Analysis of the thermodynamic formation quantities confirmed the formation and existence of the series of molecules studied. Quantum chemical calculations at the B3LYP / 6-311G (d, p) level of theory determined molecular descriptors. Global reactivity descriptors were also determined and analyzed. Thus, the results showed that the compound PTH_1 is the most stable, and PTH_5 is the most reactive and nucleophilic. Similarly, the compound PTH_4 is the most electrophilic. The analysis of the local descriptors and the boundary molecular orbitals allowed us to identify the preferred atoms for electrophilic and nucleophilic attacks.

scholarly journals INVESTIGATION OF NEW POLYMORPHIC VARIETIES OF BORON NITRIDE WITH DIAMOND-LIKE STRUCTURES

2020 ◽  
pp. 493-503
Author(s):  
Дмитрий Сергеевич Ряшенцев ◽  
Евгений Анатольевич Беленков
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Bulk Density ◽  
Density Functional ◽  
Theoretical Study ◽  
Density Functional Theory Method ◽  
Theory Method ◽  
Functional Theory ◽  
Sublimation Energy ◽  
The Density Functional Theory

В работе проведено теоретическое исследование новых полиморфных разновидностей нитрида бора, имеющих алмазоподобные структуры. В результате расчетов методом теории функционала плотности в градиентном приближении была установлена возможность устойчивого существования четырех новых структурных разновидностей нитрида бора: BN - LA4, BN - LA5, BN - LA6 и BN - LA7 . Энергия сублимации новых BN фаз варьируется в диапазоне от 16,85 до 17,84 эВ/(BN), ширина запрещенной зоны - от 4,34 до 6,07 эВ. Объемная плотность BN полиморфов изменяется от 3,020 до 3,452 г/см. The article presents a theoretical study of new polymorphic varieties of boron nitride with diamond-like structures. As a result of calculations by the density functional theory method in the gradient approximation, the possibility of stable existence of four new structural varieties of boron nitride: BN - LA4, BN - LA5 , BN - LA6, and BN - LA7 was established. The sublimation energy of new BN phases varies in the range from 16,85 to 17,84 eV/(BN), the band gap is from 4,34 to 6,07 eV. The bulk density of BN polymorphs varies from 3,020 to 3,452 g/cm.

A THEORETICAL STUDY ON THE INFRARED SPECTRA, THERMODYNAMIC FUNCTIONS, AND DETONATION PARAMETERS FOR THE –CN, –NC, –NNO2 and –ONO2 DERIVATIVES OF HNS

2013 ◽  
Vol 12 (01) ◽  
pp. 1250095
Author(s):  
GUI-XIANG WANG ◽  
XUE-DONG GONG ◽  
YAN LIU ◽  
HE-MING XIAO
Keyword(s):  
Thermodynamic Functions ◽  
Density Functional ◽  
Theoretical Study ◽  
Vibrational Analysis ◽  
High Energy ◽  
High Energy Density ◽  
Detonation Properties ◽  
Functional Theory ◽  
High Energy Density Compounds ◽  
Derivatives Of

The cyano (–CN), isocyano (–NC), nitramine (–NNO2), and nitrate (–ONO2) derivatives of HNS has been studied in this work at the B3LYP/6-31G* level of density functional theory. Their IR spectra were predicted and assigned by vibrational analysis. Based on the frequencies scaled by 0.96 and the principle of statistic thermodynamics, the thermodynamic functions were evaluated. It is found that the thermodynamic functions linearly increase with the number of – CN , – NC , – NNO2 , and – ONO2 groups, as well as the temperature. The contribution of various substitutents to the thermodynamic functions has the order of – ONO2 > –NNO2 > –NC > –CN . Detonation properties were evaluated using the modified Kamlet–Jacobs equations based on the calculated densities and heats of formation. Compared with the commonly used explosives (RDX and HMX), 3,3′,5-trinitramine-2,2′,4,4′,6,6′-Hexanitrostilbene, 3,3′,5,5′-tetranitramine-2,2′, 4,4′,6,6′-Hexanitrostilbene, 3,3′,5-trinitrate-2,2′,4,4′,6,6′-Hexanitrostilbene, and 3,3′,5,5′-tetranitrate-2,2′, 4,4′,6,6′-Hexanitrostilbene have better detonation performance and may be potential candidates of high energy density compounds.

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