Two- and Three-Dimensional Divalent Metal Isophthalate Coordination Polymers Incorporating Flexible Bispyridylmethylpiperazine Tethers: Structure Direction through Coordination Geometry Preferences, Carboxylate Binding Mode, and Ligand Conformation

2007 ◽  
Vol 7 (12) ◽  
pp. 2609-2619 ◽  
Author(s):  
David P. Martin ◽  
Maxwell A. Braverman ◽  
Robert L. LaDuca
Keyword(s):  
Coordination Polymers ◽  
Three Dimensional ◽  
Binding Mode ◽  
Divalent Metal ◽  
Coordination Geometry ◽  
Ligand Conformation

Coordination Polymers Constructed from TCNQ2– Anions and Chelating Ligands

2014 ◽  
Vol 67 (12) ◽  
pp. 1871 ◽  
Author(s):  
Brendan F. Abrahams ◽  
Robert W. Elliott ◽  
Richard Robson
Keyword(s):  
Coordination Polymers ◽  
3D Structure ◽  
Three Dimensional ◽  
Binding Mode ◽  
Coordination Geometry ◽  
Chelating Ligands ◽  
Metal Centre ◽  
3D Network ◽  
2D And 3D ◽  
Dianionic Form

Coordination polymers containing tetracyanoquinodimethane (TCNQ) in its dianionic form, TCNQ–II, have been formed by combining the acid form of the dianion, TCNQH2, with divalent metal centres in the presence of chelating ligands such as 2,2′-bipyridine (bipy) and 1,10-phenanthroline (phen). When MnII or CdII is employed, two-dimensional (2D) corrugated sheet structures with the formula MII(TCNQ–II)L (M = Mn, Cd; L = bipy, phen) are obtained. In contrast, when CoII is used as the metal centre a complex three-dimensional (3D) structure of composition [CoII(TCNQ–II)(phen)] is formed. Despite the significant differences between the 2D and 3D network structures, the metal coordination geometry and the binding mode of the TCNQ dianion are very similar in all cases.

Two- and three-dimensional divalent metal coordination polymers constructed from 2,2-dimethylsuccinate and dipyridylamine ligands

CrystEngComm ◽  
2008 ◽  
Vol 10 (7) ◽  
pp. 846 ◽  
Author(s):  
Kyalamboka A. Brown ◽  
David P. Martin ◽  
Ronald M. Supkowski ◽  
Robert L. LaDuca
Keyword(s):  
Coordination Polymers ◽  
Three Dimensional ◽  
Divalent Metal ◽  
Metal Coordination ◽  
Metal Coordination Polymers

3D-QSAR Studies of S-DABO Derivatives as Non-nucleoside HIV-1 Reverse Transcriptase Inhibitors

2019 ◽  
Vol 16 (8) ◽  
pp. 868-881
Author(s):  
Yueping Wang ◽  
Jie Chang ◽  
Jiangyuan Wang ◽  
Peng Zhong ◽  
Yufang Zhang ◽  
...  
Keyword(s):  
Reverse Transcriptase ◽  
Three Dimensional ◽  
Predictive Ability ◽  
3D Qsar ◽  
Binding Mode ◽  
Quantitative Structure Activity Relationship ◽  
Field Analysis ◽  
Reverse Transcriptase Inhibitors ◽  
Qsar Studies ◽  
Hiv 1

Background: S-dihydro-alkyloxy-benzyl-oxopyrimidines (S-DABOs) as non-nucleoside reverse transcriptase inhibitors have received considerable attention during the last decade due to their high potency against HIV-1. Methods: In this study, three-dimensional quantitative structure-activity relationship (3D-QSAR) of a series of 38 S-DABO analogues developed in our lab was studied using Comparative Molecular Field Analysis (CoMFA) and Comparative Molecular Similarity Indices Analysis (CoMSIA). The Docking/MMFF94s computational protocol based on the co-crystallized complex (PDB ID: 1RT2) was used to determine the most probable binding mode and to obtain reliable conformations for molecular alignment. Statistically significant CoMFA (q2=0.766 and r2=0.949) and CoMSIA (q2=0.827 and r2=0.974) models were generated using the training set of 30 compounds on the basis of hybrid docking-based and ligand-based alignment. Results: The predictive ability of CoMFA and CoMSIA models was further validated using a test set of eight compounds with predictive r2 pred values of 0.843 and 0.723, respectively. Conclusion: The information obtained from the 3D contour maps can be used in designing new SDABO derivatives with improved HIV-1 inhibitory activity.

Construction of Co/Ni-based coordination polymers with three-dimensional isostructural frameworks and multiple catalytic applications

2021 ◽  
Vol 296 ◽  
pp. 121979
Author(s):  
Xiuling Zhang ◽  
Yaoqiang Jin ◽  
Guangyin Wang ◽  
Aizhen Liu ◽  
Da-Shuai Zhang ◽  
...  
Keyword(s):  
Coordination Polymers ◽  
Three Dimensional ◽  
Catalytic Applications

Three-Dimensional Metal Azide Coordination Polymers with Amino Carboxylate Coligands: Synthesis, Structure, and Magnetic Properties

2009 ◽  
Vol 48 (11) ◽  
pp. 4674-4684 ◽  
Author(s):  
Zi-Lu Chen ◽  
Chun-Fang Jiang ◽  
Wei-Hong Yan ◽  
Fu-Pei Liang ◽  
Stuart R. Batten
Keyword(s):  
Magnetic Properties ◽  
Coordination Polymers ◽  
Three Dimensional ◽  
Metal Azide
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