Crystal Structures of Dimethoxyanthracens: A Clue to a Rational Design of Packing Structures of π‐Conjugated Molecules

2020 ◽  
Vol 15 (6) ◽  
pp. 915-919 ◽  
Author(s):  
Kazuo Takimiya ◽  
Takuya Ogaki ◽  
Chengyuan Wang ◽  
Kohsuke Kawabata
Keyword(s):  
Crystal Structures ◽  
Rational Design ◽  
Conjugated Molecules

Crystal Structures of the Human and Fungal Cytosolic Leucyl-tRNA Synthetase Editing Domains: A Structural Basis for the Rational Design of Antifungal Benzoxaboroles

2009 ◽  
Vol 390 (2) ◽  
pp. 196-207 ◽  
Author(s):  
Elena Seiradake ◽  
Weimin Mao ◽  
Vincent Hernandez ◽  
Stephen J. Baker ◽  
Jacob J. Plattner ◽  
...  
Keyword(s):  
Crystal Structures ◽  
Rational Design ◽  
Trna Synthetase ◽  
Structural Basis

Crystal structure of nickel manganese-layered double hydroxide@cobaltosic oxides on nickel foam towards high-performance supercapacitors

CrystEngComm ◽  
2019 ◽  
Vol 21 (3) ◽  
pp. 470-477 ◽  
Author(s):  
Huihua Peng ◽  
Chuan Jing ◽  
Jie Chen ◽  
Deyi Jiang ◽  
Xiaoying Liu ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Crystal Structures ◽  
Layered Double Hydroxide ◽  
High Performance ◽  
Rational Design ◽  
Electrode Materials ◽  
Nickel Foam ◽  
Double Hydroxide ◽  
Nickel Manganese

Rational design of the crystal structures of electrode materials is considered as an important strategy to construct high-performance supercapacitors.

scholarly journals Design of Mechanically Flexible Organic Crystals: A Crystal Engineering Approach

2014 ◽  
Vol 70 (a1) ◽  
pp. C648-C648
Author(s):  
Gamidi Krishna ◽  
Ramesh Devarapalli ◽  
Garima Lal ◽  
C. Reddy
Keyword(s):  
Crystal Structures ◽  
Organic Solar Cells ◽  
Crystal Engineering ◽  
Rational Design ◽  
Organic Materials ◽  
Building Blocks ◽  
Design Strategy ◽  
High Plasticity ◽  
Simple Strategy ◽  
Slip Planes

Utilization of organic single crystal materials is increasing day by day owing to their promising applications in organic light emitting diodes [1], organic solar cells, mechanochromic luminescence [2] and tablatability [3] of APIs etc. These desirable functions, especially mechanical properties, can be achieved by imparting soft nature in organic materials, however unfortunately there is no simple strategy to attain this. Till date all the findings are serendipitous discoveries, so a rational design strategy is necessary to accomplish such soft mechanical behavior in molecular crystals. Here we propose a design strategy to attain plastically deformable organic materials by introducing slip planes in the crystal structures. The high plasticity can be achieved by introducing hydrophobic groups, such as t-Bu, -OMe, -Me and multiple –Cl (or) –Br groups on -Ar building blocks, for example on naphthalene diimide (NDI), which leads to the formation of slip planes in the crystal structures (as shown in attached figure), hence facilitate the plastic (irreversible) bending [2].

scholarly journals Conserved interactions required for inhibition of the main protease of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2)

2020 ◽  
Vol 10 (1) ◽  
Author(s):  
Alina Shitrit ◽  
Daniel Zaidman ◽  
Ori Kalid ◽  
Itai Bloch ◽  
Dvir Doron ◽  
...  
Keyword(s):  
Crystal Structures ◽  
Rational Design ◽  
Recognition Sequence ◽  
Inhibitory Compounds ◽  
Main Protease ◽  
Fast Development ◽  
Approved Drugs ◽  
Almost All ◽  
Fda Approved Drugs

AbstractThe COVID-19 pandemic caused by the SARS-CoV-2 requires a fast development of antiviral drugs. SARS-CoV-2 viral main protease (Mpro, also called 3C‐like protease, 3CLpro) is a potential target for drug design. Crystal and co-crystal structures of the SARS-CoV-2 Mpro have been solved, enabling the rational design of inhibitory compounds. In this study we analyzed the available SARS-CoV-2 and the highly similar SARS-CoV-1 crystal structures. We identified within the active site of the Mpro, in addition to the inhibitory ligands’ interaction with the catalytic C145, two key H-bond interactions with the conserved H163 and E166 residues. Both H-bond interactions are present in almost all co-crystals and are likely to occur also during the viral polypeptide cleavage process as suggested from docking of the Mpro cleavage recognition sequence. We screened in silico a library of 6900 FDA-approved drugs (ChEMBL) and filtered using these key interactions and selected 29 non-covalent compounds predicted to bind to the protease. Additional screen, using DOCKovalent was carried out on DrugBank library (11,414 experimental and approved drugs) and resulted in 6 covalent compounds. The selected compounds from both screens were tested in vitro by a protease activity inhibition assay. Two compounds showed activity at the 50 µM concentration range. Our analysis and findings can facilitate and focus the development of highly potent inhibitors against SARS-CoV-2 infection.

scholarly journals Crystal Structures of mPGES-1 Inhibitor Complexes Form a Basis for the Rational Design of Potent Analgesic and Anti-Inflammatory Therapeutics

2015 ◽  
Vol 58 (11) ◽  
pp. 4727-4737 ◽  
Author(s):  
John Gately Luz ◽  
Stephen Antonysamy ◽  
Steven L. Kuklish ◽  
Bradley Condon ◽  
Matthew R. Lee ◽  
...  
Keyword(s):  
Crystal Structures ◽  
Rational Design ◽  
Anti Inflammatory

scholarly journals Influence of the location of electron donating 3,4-ethylenedioxythiophene (EDOT) moiety in the A-π-D-π-A type conjugated molecules on the optoelectronic properties and photovoltaic performances

2021 ◽  
Author(s):  
Lilei Wang ◽  
Ying Zhang ◽  
Xiang Guan ◽  
Wei Gao ◽  
Yi LIN ◽  
...  
Keyword(s):  
High Performance ◽  
Rational Design ◽  
Conjugated Molecules ◽  
Terminal Electron Acceptor ◽  
Photovoltaic Materials ◽  
Higher Power ◽  
Calculation Results ◽  
And Performance ◽  
New Compounds ◽  
The Relationship

A-π-D-π-A type conjugated small molecule plays an indispensable role in organic photovoltaics. Understanding the relationship between the molecular structure and performance is a fundamental question for further rational design of high performance organic materials. To red-shift the absorption spectrum of benzo[1,2-b:4,5-b']dithiophene (BDT) based A-π-D-π-A type compounds, electron donating 3,4-ethylenedioxythiophene (EDOT) moiety was introduced into the π-conjugation bridge unit. Two new compounds that having EDOT next to the central BDT core (COOP-2HT-EDOT-BDT) or next to the terminal electron acceptor unit (COOP-EDOT-2HT-BDT) were synthesized and characterized. The compound COOP-2HT-EDOT-BDT showed higher molar extinction coefficient (εabsmax = 1.06 × 105 L mol-1 cm-1), lower optical band gap (Eg = 1.56 eV) and high HOMO energy level (EHOMO = -5.08 eV) than COOP-EDOT-2HT-BDT (εabsmax = 0.96 × 105 L mol-1 cm-1, Eg = 1.71 eV, EHOMO = -5.26 eV), which is attributed to the intensive interaction between the EDOT unit and the HOMO orbital, as confirmed by the theoretical calculation results. However, higher power conversion efficiency of 3.58% was achieved for the COOP-EDOT-2HT-BDT:PC61BM based solar cells, demonstrating that the electron donating EDOT unit adjacent to the electron-withdrawing end-capped group (COOP) is a better way to achieve high performance photovoltaic materials.

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