Structural Criteria for the Rational Design of Selective Ligands. 3. Quantitative Structure−Stability Relationship for Iron(III) Complexation by Tris-Catecholamide Siderophores

2001 ◽  
Vol 40 (16) ◽  
pp. 3922-3935 ◽  
Author(s):  
Benjamin P. Hay ◽  
David A. Dixon ◽  
Rubicelia Vargas ◽  
Jorge Garza ◽  
Kenneth N. Raymond
Keyword(s):  
Rational Design ◽  
Structure Stability ◽  
Quantitative Structure ◽  
Selective Ligands

scholarly journals Rational design of RAR‐selective ligands revealed by RARβ crystal stucture

EMBO Reports ◽  
2004 ◽  
Vol 5 (9) ◽  
pp. 877-882 ◽  
Author(s):  
Pierre Germain ◽  
Sabrina Kammerer ◽  
Efrén Pérez ◽  
Carole Peluso‐Iltis ◽  
David Tortolani ◽  
...  
Keyword(s):  
Rational Design ◽  
Selective Ligands

scholarly journals Rational Design of Novel Anti-microtubule Agent (9-Azido-Noscapine) from Quantitative Structure Activity Relationship (QSAR) Evaluation of Noscapinoids

2011 ◽  
Vol 16 (9) ◽  
pp. 1047-1058 ◽  
Author(s):  
Seneha Santoshi ◽  
Pradeep K. Naik ◽  
Harish C. Joshi
Keyword(s):  
Rational Design ◽  
Lymphoblastic Leukemia ◽  
Qsar Model ◽  
Quantitative Structure Activity Relationship ◽  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Nuclear Magnetic Resonance Analysis ◽  
Quantitative Structure ◽  
Structural Framework ◽  
Structure Activity

An anticough medicine, noscapine [(S)-3-((R)4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,7-dimethoxyiso-benzofuran-1(3H)-one], was discovered in the authors’ laboratory as a novel type of tubulin-binding agent that mitigates polymerization dynamics of microtubule polymers without changing overall subunit-polymer equilibrium. To obtain systematic insight into the relationship between the structural framework of noscapine scaffold and its antitumor activity, the authors synthesized strategic derivatives (including two new ones in this article). The IC50 values of these analogs vary from 1.2 to 56.0 µM in human acute lymphoblastic leukemia cells (CEM). Geometrical optimization was performed using semiempirical quantum chemical calculations at the 3-21G* level. Structures were in agreement with nuclear magnetic resonance analysis of molecular flexibility in solution and crystal structures. A genetic function approximation algorithm of variable selection was used to generate the quantitative structure activity relationship (QSAR) model. The robustness of the QSAR model ( R2 = 0.942) was analyzed by values of the internal cross-validated regression coefficient ( R2LOO = 0.815) for the training set and determination coefficient ( R2test = 0.817) for the test set. Validation was achieved by rational design of further novel and potent antitumor noscapinoid, 9-azido-noscapine, and reduced 9-azido-noscapine. The experimentally determined value of pIC50 for both the compounds (5.585 M) turned out to be very close to predicted pIC50 (5.731 and 5.710 M).

scholarly journals Coupling Hierarchical Ultrathin Co Nanosheets With N-Doped Carbon Plate as High-Efficiency Oxygen Evolution Electrocatalysts

2021 ◽  
Vol 3 ◽  
Author(s):  
Yue Wang ◽  
Meng Li ◽  
Qixing Zhou ◽  
Qin Wang ◽  
Xingyuan Zhang ◽  
...  
Keyword(s):  
Oxygen Evolution ◽  
Active Sites ◽  
Rational Design ◽  
High Efficiency ◽  
Hierarchical Architecture ◽  
Synthesis Process ◽  
Energy Storage And Conversion ◽  
Structure Stability ◽  
Nanosheet Arrays ◽  
Carbon Plate

The rational design of cost-effective and highly efficient catalysts for the oxygen evolution reaction (OER) is vastly desirable for advanced renewable energy conversion and storage systems. Tailoring the composition and architecture of electrocatalysts is a reliable approach for improving their catalytic performance. Herein, we developed hierarchical ultra-thin Co nanosheets coupled with N-doped carbon plate (Co-NS@NCP) as an efficient OER catalyst through a feasible and easily scalable NaCl template method. The rapid dissolution-recrystallization-carbonization synthesis process allows Co nanosheets to self-assemble into plenty of secondary building units and to distribute uniformly on N-doped carbon plate. Benefitting from the vertically aligned Co nanosheet arrays and hierarchical architecture, the obtained Co-NS@NCP possess an extremely high specific surface area up to 446.49 m2 g−1, which provides sufficient exposed active sites, excellent structure stability, and multidimensional mass transfer channels. Thus, the Co-NS@NCP affords remarkable electrocatalytic performance for OER in an alkaline medium with a low overpotential of only 278 mV at 10 mA cm−2, a small Tafel slope, as well as robust electrocatalytic stability for long-term electrolysis operation. The present findings here emphasize a rational and promising perspective for designing high-efficiency non-precious electrocatalysts for the OER process and sustainable energy storage and conversion system.

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