NDLI: Theoretic study of DNA base guanine and adenine and protein residues’ binding mode of the trans geometries of new antitumor non-classical platinum complexes containing pyridine and picoline ligand

Content Provider	Springer Nature Link
Author	Li, Tian Gao, Yan Li, Juan Zhou, Lixin
Copyright Year	2013
Abstract	The first and second substitution reactions of five activated trans platinum (II) compounds with DNA purine bases and protein residues are explored here. The free energy barriers relative to the first substitutions of these compounds are 19.5/22.9 kcal/mol (trans-[PtCl$_{2}$(NH$_{3}$)pyridine], (1), 16.5/14.6 kcal/mol (trans-[PtCl$_{2}$(pyridine)$_{2}$], (2), 18.3/18.0 kcal/mol (trans-[PtCl$_{2}$(NH$_{3}$)(2-picoline)], (3), 16.4/18.4 kcal/mol(trans-[PtCl$_{2}$(NH$_{3}$)(3-picoline)], (4), and 17.5/18.7 kcal/mol (trans-[PtCl$_{2}$(NH$_{3}$)(4-picoline)], (5), starting from trans-Pt-chloroaqua to trans-Pt-G/A monoadduct, while 22.5/24.8 kcal/mol(1), 18.5/23.9 kcal/mol(2), 24.3/24.9 kcal/mol(3), 23.3/24.3 kcal/mol(4), and 18.7/24.0 kcal/mol(5) are observed for trans-Pt-diaqua → trans-Pt-G/A monoadduct. In the second substitutions, reaction barriers for (G-Pt-G) head-to-head (HH)/head-to-tail (HT) formation are 17.6/16.3 kcal/mol(1), 17.7/14.8 kcal/mol(2),17.7/17.3 kcal/mol(3),18.9/18.0 kcal/mol(4), and 22.4/21.7 kcal/mol(5). Corresponding values for (G-Pt-A) HH/HT formation are 20.8/20.8(1), 24.9/22.9(2), 27.3/21.6(3), 27.5/24.6(4), and 28.1/25.4(5) kcal/mol in turns. The competition reactions reveal that for 1 and 4, methionine residue stabilizes the transition state (ΔG$_{aq/ZPE}$ = 13.1/12.7 kcal/mol) for platination more efficiently than purine bases and other protein residues, while cysteine residue owns the lower barrier height (11.1/13.4/11.8 kcal/mol) for 2, 3, and 5.The binding mechanism of trans platinum complexes containing planar amines, trans-[PtCl$_{2}$(L)(L′)] (where L = L′ = pyridine; L = NH$_{3}$, L′ = pyridine, or L′ = 2-picoline, 3-picoline, 4-picoline), with DNA and protein residues has been theoretically investigated. Our calculations reveal that the symmetric compound trans-[PtCl$_{2}$(pyridine)$_{2}$] is the most kinetically and thermodynamically preferred one not only for binding with guanine in the first substitution but also for binding with cysteine in the second substitution.
Starting Page	2137
Ending Page	2148
Page Count	12
File Format	PDF
ISSN	10400400
Journal	Structural Chemistry
Volume Number	24
Issue Number	6
e-ISSN	15729001
Language	English
Publisher	Springer US
Publisher Date	2013-02-12
Publisher Place	Boston
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Trans platinum complexes containing pyridine and picoline ligand DFT Transition state Protein residues DNA purine bases Hydrogen bond 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

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

Guanine Bases in DNA G-Quadruplex Adopt Nonplanar Geometries Owing to Solvation and Base Pairing

Platinum(II) complexes of reduced amino acid ester Schiff bases: synthesis, characterization, and antitumor activity

Spin crossover in monoadducts of Co(Salen) with pyridine and imidazole: a quantum chemical study

Complexes of Platinum(II & IV) with Adenine & Guanine

Theoretical Analysis on the Transition State of the Anticancer Drug $trans-[PtCl_{2}(isopropylamine)_{2}]$ and Its cis Isomer Binding to DNA Purine Bases

Water-soluble platinum(II) complexes of reduced amino acid Schiff bases: synthesis, characterization, and antitumor activity

Behavior of the bischelate platinum(II) complexes [Pt(S^N)(C^N)] (S^N = pyridine-2-thionate, C^N = 2-phenylpyridinate or benzo[h]quinolate) toward C–I bond activation; a DFT study

Theoretic study of DNA base guanine and adenine and protein residues’ binding mode of the trans geometries of new antitumor non-classical platinum complexes containing pyridine and picoline ligand

Similar Documents

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

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

Guanine Bases in DNA G-Quadruplex Adopt Nonplanar Geometries Owing to Solvation and Base Pairing

Platinum(II) complexes of reduced amino acid ester Schiff bases: synthesis, characterization, and antitumor activity

Spin crossover in monoadducts of Co(Salen) with pyridine and imidazole: a quantum chemical study

Complexes of Platinum(II & IV) with Adenine & Guanine

Theoretical Analysis on the Transition State of the Anticancer Drug $trans-[PtCl_{2}(isopropylamine)_{2}]$ and Its cis Isomer Binding to DNA Purine Bases

Water-soluble platinum(II) complexes of reduced amino acid Schiff bases: synthesis, characterization, and antitumor activity

Behavior of the bischelate platinum(II) complexes [Pt(S^N)(C^N)] (S^N = pyridine-2-thionate, C^N = 2-phenylpyridinate or benzo[h]quinolate) toward C–I bond activation; a DFT study

Theoretic study of DNA base guanine and adenine and protein residues’ binding mode of the trans geometries of new antitumor non-classical platinum complexes containing pyridine and picoline ligand