Rational Design, Synthesis, Evaluation, and Crystal Structure of a Potent Inhibitor of Human GAR Tfase:  10-(Trifluoroacetyl)-5,10-dideazaacyclic-5,6,7,8-tetrahydrofolic Acid†,‡

Biochemistry ◽  
2003 ◽  
Vol 42 (20) ◽  
pp. 6043-6056 ◽  
Author(s):  
Yan Zhang ◽  
Joel Desharnais ◽  
Thomas H. Marsilje ◽  
Chenglong Li ◽  
Michael P. Hedrick ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Rational Design ◽  
Potent Inhibitor ◽  
Design Synthesis ◽  
Gar Tfase ◽  
Tetrahydrofolic Acid

Structure-based rational design, synthesis, crystal structure, DFT and molecular docking of 1,4-benzene dicarboxamide isomers with application as hardeners

2019 ◽  
Vol 43 (21) ◽  
pp. 7972-7983
Author(s):  
Meenu Teotia ◽  
Nazia Tarannum ◽  
Mohit Chauhan ◽  
Rakesh Kumar Soni
Keyword(s):  
Crystal Structure ◽  
Molecular Docking ◽  
Dft Calculations ◽  
Epoxy Resins ◽  
Rational Design ◽  
Antimicrobial Properties ◽  
Molecular Structures ◽  
Design Synthesis ◽  
Curing Agents

Molecular structures of two isomers have been investigated by SXRD analysis and DFT calculations and the isomers are assessed for their antimicrobial properties and as curing agents for epoxy resins.

scholarly journals Chemoproteomic study uncovers HemK2/KMT9 as a new target for NTMT1 bisubstrate inhibitors

2021 ◽  
Author(s):  
Dongxing Chen ◽  
Ying Meng ◽  
Dan Yu ◽  
Nicholas Noinaj ◽  
Xiaodong Cheng ◽  
...  
Keyword(s):  
Rational Design ◽  
Biochemical Characterization ◽  
Potent Inhibitor ◽  
Protein Networks ◽  
Selective Inhibitors ◽  
Chemical Probe ◽  
Design Synthesis ◽  
Bisubstrate Inhibitors ◽  
Methyltransferase 1

Understanding the selectivity of methyltransferase inhibitors is important to dissect the functions of each methyltransferase target. From this perspective, here we report a chemoproteomic study to profile the selectivity of a potent protein N-terminal methyltransferase 1 (NTMT1) bisubstrate inhibitor NAH-C3-GPKK (Ki, app = 7 nM) in endogenous proteomes. First, we describe the rational design, synthesis, and biochemical characterization of a new chemical probe 6, a biotinylated analogue of NAH-C3-GPKK. Next, we systematically analyze protein networks that may selectively interact with the biotinylated probe 6 in concert with the competitor NAH-C3-GPKK. Besides NTMT1, the designated NTMT1 bisubstrate inhibitor NAH-C3-GPKK was found to also potently inhibit a methyltransferase complex HemK2-Trm112 (also known as KMT9-Trm112), highlighting the importance of systematic selectivity profiling. Furthermore, this is the first potent inhibitor for HemK2/KMT9 reported to date. Thus, our studies lay the foundation for future efforts towards the development of selective inhibitors for NTMT1 and HemK2/KMT9.

Rational design and crystal structure prediction of ring-fused double-PDI compounds as n-channel organic semiconductors: a DFT study

2021 ◽  
Author(s):  
Suryakanti Debata ◽  
Smruti R. Sahoo ◽  
Rudranarayan Khatua ◽  
Sridhar Sahu
Keyword(s):  
Crystal Structure ◽  
Charge Transport ◽  
Organic Semiconductors ◽  
Structure Prediction ◽  
Rational Design ◽  
Molecular Design ◽  
Design Strategy ◽  
Dft Study ◽  
Crystal Structure Prediction ◽  
Model Compounds

In this study, we present an effective molecular design strategy to develop the n-type charge transport characteristics in organic semiconductors, using ring-fused double perylene diimides (DPDIs) as the model compounds.

scholarly journals Rational Design, Synthesis, and Evaluation of Tetrahydroxamic Acid Chelators for Stable Complexation of Zirconium(IV)

2014 ◽  
Vol 20 (19) ◽  
pp. 5584-5591 ◽  
Author(s):  
François Guérard ◽  
Yong-Sok Lee ◽  
Martin W. Brechbiel
Keyword(s):  
Rational Design ◽  
Design Synthesis
Sign in / Sign up

Export Citation Format

Share Document