NDLI: Binding of anticancer drug Ru(η$^{ 6 }$-C$_{6}$H$_{5}$(CH$_{2}$)$_{2}$OH)Cl$_{2}$(DAPTA) to DNA purine bases and amino acid residues: a theoretical study

Please wait, while we are loading the content...

Co-crystal/salt crystal structure disorder of trichloroacetic acid–N-methylurea complex with double system of homo- and heteronuclear O–H···O/N–H···O hydrogen bonds: X-ray investigation, ab initio and DFT studies

Electronic properties of thienylene vinylene oligomers: synthesis and theoretical study

Synthesis, X-ray structural analysis, and cytotoxic activity of some new androstane d-homo lactone derivatives

Ab initio study of mechanism of forming bis-heterocyclic compound with Si and Ge between silylene germylene (H$_{2}$Si=Ge:) and formaldehyde

Theoretical study on the structures and stabilities of silacyclopropylidenoids

Synthesis, NMR and X-ray structure analysis of macrolide aglycons

A topological pattern for the understanding of the stability and aromaticity of closo-boranes: constructing closo-borane from nido-boranes

The shuffling multivariate adaptive regression splines and adaptive neuro-fuzzy inference system as tools for QSPR study bioconcentration factors of polychlorinated biphenyls (PCBs)

Host–guest interactions between xanthones and water: the role of O–H···O, C–H···O, and π···π contacts in the channel- and cage-type frameworks

Geometries and stabilities of transition metals doped perfect and Stone–Wales defective armchair (5,5) boron nitride nanotubes

Quantum chemical topology investigation on structure, electronic properties and interaction of CuNg n + (n = 1–3, Ng = He, Ne)

Density functional calculation on a high energy density compound having the formula C$_{2}$OH$_{4−n }$(NO$_{2}$)$_{ n }$

Can anion interaction accelerate transformation of cytosine tautomers? Detailed view form QTAIM analysis

Conformational polymorphism in bicalutamide: a quantum chemical study

Synthesis and characterization of a three-dimensional framework built up of paradodecatungstate-B clusters and transition metals as linkers

QSAR models for ACE-inhibitor activity of tri-peptides based on representation of the molecular structure by graph of atomic orbitals and SMILES

Hydrogen bonding ability and acid–base behavior of formylphosphinous acid: an isostere of formohydroxamic acid

QSAR modeling of endpoints for peptides which is based on representation of the molecular structure by a sequence of amino acids

Theoretical investigation of reaction mechanisms of alkaline hydrolysis of 2,3,6-trinitro-β-d-glucopyranose as a monomer of nitrocellulose

BN-Substituted fullerenes C$_{60−2x }$(BN)$_{ x }$: a computational $^{11}$B and $^{15}$N NMR study

Binding of anticancer drug Ru(η$^{ 6 }$-C$_{6}$H$_{5}$(CH$_{2}$)$_{2}$OH)Cl$_{2}$(DAPTA) to DNA purine bases and amino acid residues: a theoretical study

A quantum chemical study of conformational and tautomeric preferences, intramolecular hydrogen bonding and π-electron delocalization on dinitrosomethane; in gas phase and water solution

Theoretical investigations on the structure, density, thermodynamic and performance properties of amino-, methyl-, and nitroimidazoles and their N-oxides

Computational study of aza-adamantanes as multivalent bases

Co-adsorption of CO molecules at the open ends of MgO nanotubes

Thermochemical properties of some vinyl chloride-induced DNA lesions: detailed view from NBO & AIM analysis

Structural topology and dimensional reduction in uranyl oxysalts: eight novel phases in the methylamine–(UO$_{2}$)(NO$_{3}$)$_{2}$–H$_{2}$SeO$_{4}$–H$_{2}$O system

Interplay of thermochemistry and Structural Chemistry, the journal (volume 23, 2012, issues 1–3) and the discipline

Structural Chemistry : Volume 23, Issue 5, October 2012

Structural Chemistry : Volume 23, Issue 4, August 2012

Structural Chemistry : Volume 23, Issue 3, June 2012

Structural Chemistry : Volume 23, Issue 2, April 2012

Structural Chemistry : Volume 23, Issue 1, February 2012

Structural Chemistry : Volume 22

Structural Chemistry : Volume 21

Structural Chemistry : Volume 20

Structural Chemistry : Volume 19

Structural Chemistry : Volume 18

Structural Chemistry : Volume 17

Structural Chemistry : Volume 16

Structural Chemistry : Volume 15

Structural Chemistry : Volume 14

Structural Chemistry : Volume 13

Structural Chemistry : Volume 12

Structural Chemistry : Volume 11

Structural Chemistry : Volume 10

Structural Chemistry : Volume 9

Structural Chemistry : Volume 8

Binding of anticancer drug Ru(η$^{ 6 }$-C$_{6}$H$_{5}$(CH$_{2}$)$_{2}$OH)Cl$_{2}$(DAPTA) to DNA purine bases and amino acid residues: a theoretical study

Content Provider	Springer Nature Link
Author	Fu, Qiulan Zhou, Lixin Li, Juan
Copyright Year	2012
Abstract	The hydrolyzed Ru(η$^{ 6 }$-C$_{6}$H$_{5}$(CH$_{2}$)$_{2}$OH)Cl$_{2}$(DAPTA) (DAPTA = 3,7-diacetyl-1,3,7-triaza-5-phosphabicyclo[3.3.1]nonane) binding to guanine(G), adenine (A), cytosine(C), cysteine (Cys), and histidine (His) residues were explored using the B3LYP hybrid functional and IEF-PCM solvation models. The computed activation barriers for the reactions of diaqua complex were lower than those of chloroaqua complex except for binding to cytosine. For the chloroaqua complex, the activation free energy was lowest when binding to cytosine (10.5 kcal/mol). Whereas, the substitution reaction of diaqua complex binding to cysteine showed the lowest activation free energy with 10.1 kcal/mol, closely followed by histidine (15.8 kcal/mol), adenine (20.1 kcal/mol), cytosine (20.7 kcal/mol), and guanine (24.4 kcal/mol) by turns. It could be deduced that the completely hydrolyzed Ru(η$^{ 6 }$-C$_{6}$H$_{5}$(CH$_{2}$)$_{2}$OH)Cl$_{2}$(DAPTA) compounds might preferentially bind to amino acids residues in vivo. In addition, to simulate the protein and DNA environment in vivo, a detailed investigation of the activation free energies for the substitution reactions in dependence of the dielectric constant ε (4, 24, and 78.39) was systematically performed as well. The calculated results demonstrated that the environmental effect had a little impact on these substitution reactions.
Starting Page	1931
Ending Page	1940
Page Count	10
File Format	PDF
ISSN	10400400
Journal	Structural Chemistry
Volume Number	23
Issue Number	6
e-ISSN	15729001
Language	English
Publisher	Springer US
Publisher Date	2012-04-13
Publisher Place	Boston
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	DFT DAPTA Ruthenium-based compounds Hydrogen-bond DNA purine bases Amino acid residues Computer Applications in Chemistry Physical Chemistry Theoretical and Computational Chemistry
Content Type	Text
Resource Type	Article
Subject	Physical and Theoretical Chemistry Condensed Matter Physics

Sl.	Authority	Responsibilities	Communication Details
1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
5	Website/Portal (Helpdesk)	Queries regarding NDLI and its services	support@ndl.gov.in
6	Contents and Copyright Issues	Queries related to content curation and copyright issues	content@ndl.gov.in
7	National Digital Library of India Club (NDLI Club)	Queries related to NDLI Club formation, support, user awareness program, seminar/symposium, collaboration, social media, promotion, and outreach	clubsupport@ndl.gov.in
8	Digital Preservation Centre (DPC)	Assistance with digitizing and archiving copyright-free printed books	dpc@ndl.gov.in
9	IDR Setup or Support	Queries related to establishment and support of Institutional Digital Repository (IDR) and IDR workshops	idr@ndl.gov.in

Theoretical study of anticancer drug trans-[Pd(dmnp)$_{2}$Cl$_{2}$] binding to DNA purine bases, phosphate group and amino acid residues

Synthesis and unexpected reactivity of [Ru(η $^{6}$-cymene)Cl$_{2}$(PPh$_{2}$Cl)], leading to [Ru(η $^{6}$-cymene)Cl$_{2}$(PPh$_{2}$H)] and [Ru(η $^{6}$-cymene)Cl$_{ 2 }$(PPh$_{2}$OH)] complexes

Preparation and crystal structure of [Ru$_{2}$(μ-Cl)$_{3}$(P(CH$_{2}$OH)$_{3}$)$_{6}$]Cl

Energetics of the O−H Bond and of Intramolecular Hydrogen Bonding in $HOC_{6}H_{4}C(O)Y$ (Y = H, $CH_{3},$ $CH_{2}CH═CH_{2},$ C≡CH, $CH_{2}F,$ $NH_{2},$ $NHCH_{3},$ $NO_{2},$ OH, $OCH_{3},$ OCN, CN, F, Cl, SH, and $SCH_{3})$ Compounds

Reactions of Triruthenium Clusters with Quinolines: X-Ray Structures of [Ru$_{3}$(μ-CO)(CO)$_{7}${μ$_{3}$-η$^{2}$-P(C$_{6}$H$_{5}$)CH$_{2}$P(C$_{6}$H$_{5}$)$_{2}$)}{μ-η$^{2}$-C$_{9}$H$_{5}$(CH$_{3}$)N}] and [Ru$_{3}$(CO)$_{10}$(μ-H){μ-η$^{2}$-C$_{9}$H$_{6}$N}]

Synthesis and characterization of MH⋯HOR dihydrogen bonded ruthenium and osmium complexes (η$^{5}$-C$_{5}$H$_{4}$CH$_{2}$OH)MH(PPh$_{3}$)$_{2}$ (M = Ru, Os)

The Thermolysis of [Ru$_{3}$(CO)$_{12}$] in Cyclohexene: Synthesis and Charaterisation of the New Clusters [Ru$_{3}$H$_{2}$(CO)$_{9}$(μ$_{3}$-η$^{1}$:η$^{2}$:η$^{1}$-C$_{6}$H$_{8}$)] and [Ru$_{5}$(CO)$_{12}$(μ$_{4}$-η$^{2}$-C$_{6}$H$_{8}$)(η$^{4}$-C$_{6}$H$_{8}$)]

Searching blue-shifted O–H···Y hydrogen bond in CH$_{3}$OH complexes with CF$_{4}$, C$_{2}$F$_{2}$, OC, Ne, and He: a theoretical study

Syntheses, Spectroscopic Data, and X-ray Diffraction Structures of the Heterometallic RuRe Face-shared Bioctahedral (η$^{6}$-cymene)Ru(μ-Cl)$_{3}$Re(CO)$_{3}$ and MnRu$_{2}$ Edge-shared Trioctahedral [fac-ClRu(CO)$_{3}$]$_{2}$(μ-Cl)$_{4}$Mn(H$_{2}$O)$_{2}$ Complexes

Binding of anticancer drug Ru(η$^{ 6 }$-C$_{6}$H$_{5}$(CH$_{2}$)$_{2}$OH)Cl$_{2}$(DAPTA) to DNA purine bases and amino acid residues: a theoretical study

Similar Documents

Theoretical study of anticancer drug trans-[Pd(dmnp)$_{2}$Cl$_{2}$] binding to DNA purine bases, phosphate group and amino acid residues

Synthesis and unexpected reactivity of [Ru(η $^{6}$-cymene)Cl$_{2}$(PPh$_{2}$Cl)], leading to [Ru(η $^{6}$-cymene)Cl$_{2}$(PPh$_{2}$H)] and [Ru(η $^{6}$-cymene)Cl$_{ 2 }$(PPh$_{2}$OH)] complexes

Preparation and crystal structure of [Ru$_{2}$(μ-Cl)$_{3}$(P(CH$_{2}$OH)$_{3}$)$_{6}$]Cl

Energetics of the O−H Bond and of Intramolecular Hydrogen Bonding in $HOC_{6}H_{4}C(O)Y$ (Y = H, $CH_{3},$ $CH_{2}CH═CH_{2},$ C≡CH, $CH_{2}F,$ $NH_{2},$ $NHCH_{3},$ $NO_{2},$ OH, $OCH_{3},$ OCN, CN, F, Cl, SH, and $SCH_{3})$ Compounds

Reactions of Triruthenium Clusters with Quinolines: X-Ray Structures of [Ru$_{3}$(μ-CO)(CO)$_{7}${μ$_{3}$-η$^{2}$-P(C$_{6}$H$_{5}$)CH$_{2}$P(C$_{6}$H$_{5}$)$_{2}$)}{μ-η$^{2}$-C$_{9}$H$_{5}$(CH$_{3}$)N}] and [Ru$_{3}$(CO)$_{10}$(μ-H){μ-η$^{2}$-C$_{9}$H$_{6}$N}]

Synthesis and characterization of MH⋯HOR dihydrogen bonded ruthenium and osmium complexes (η$^{5}$-C$_{5}$H$_{4}$CH$_{2}$OH)MH(PPh$_{3}$)$_{2}$ (M = Ru, Os)

The Thermolysis of [Ru$_{3}$(CO)$_{12}$] in Cyclohexene: Synthesis and Charaterisation of the New Clusters [Ru$_{3}$H$_{2}$(CO)$_{9}$(μ$_{3}$-η$^{1}$:η$^{2}$:η$^{1}$-C$_{6}$H$_{8}$)] and [Ru$_{5}$(CO)$_{12}$(μ$_{4}$-η$^{2}$-C$_{6}$H$_{8}$)(η$^{4}$-C$_{6}$H$_{8}$)]

Searching blue-shifted O–H···Y hydrogen bond in CH$_{3}$OH complexes with CF$_{4}$, C$_{2}$F$_{2}$, OC, Ne, and He: a theoretical study

Syntheses, Spectroscopic Data, and X-ray Diffraction Structures of the Heterometallic RuRe Face-shared Bioctahedral (η$^{6}$-cymene)Ru(μ-Cl)$_{3}$Re(CO)$_{3}$ and MnRu$_{2}$ Edge-shared Trioctahedral [fac-ClRu(CO)$_{3}$]$_{2}$(μ-Cl)$_{4}$Mn(H$_{2}$O)$_{2}$ Complexes

Binding of anticancer drug Ru(η$^{ 6 }$-C$_{6}$H$_{5}$(CH$_{2}$)$_{2}$OH)Cl$_{2}$(DAPTA) to DNA purine bases and amino acid residues: a theoretical study