scholarly journals Efficient new ribozyme mimics: direct mapping of molecular design principles from small molecules to macromolecular, biomimetic catalysts

2001 ◽  
Vol 29 (10) ◽  
pp. 2199-2204 ◽  
Author(s):  
W. C. Putnam
Keyword(s):  
Small Molecules ◽  
Molecular Design ◽  
Design Principles ◽  
Biomimetic Catalysts ◽  
Direct Mapping ◽  
Ribozyme Mimics

Molecular design principles of ionic liquids with a sulfonyl fluoride moiety

2021 ◽  
Vol 45 (5) ◽  
pp. 2443-2452 ◽  
Author(s):  
David J. Siegel ◽  
Grace I. Anderson ◽  
Noah Cyr ◽  
Daniel S. Lambrecht ◽  
Matthias Zeller ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
Molecular Design ◽  
Design Principles ◽  
New Family ◽  
Sulfonyl Fluoride

New family of SO2F-functionalized ionic liquids.

scholarly journals Peptide-based coacervates as biomimetic protocells

2021 ◽  
Vol 50 (6) ◽  
pp. 3690-3705
Author(s):  
Manzar Abbas ◽  
Wojciech P. Lipiński ◽  
Jiahua Wang ◽  
Evan Spruijt
Keyword(s):  
Phase Separation ◽  
Molecular Design ◽  
Design Principles ◽  
Peptide Derivatives

This tutorial review describes molecular design principles for peptides and peptide derivatives undergoing phase separation and highlights the potential of the resulting coacervate protocells.

scholarly journals Atoms to Phenotypes: Molecular Design Principles of Cellular Energy Metabolism

Cell ◽  
2019 ◽  
Vol 179 (5) ◽  
pp. 1098-1111.e23 ◽  
Author(s):  
Abhishek Singharoy ◽  
Christopher Maffeo ◽  
Karelia H. Delgado-Magnero ◽  
David J.K. Swainsbury ◽  
Melih Sener ◽  
...  
Keyword(s):  
Energy Metabolism ◽  
Molecular Design ◽  
Design Principles ◽  
Cellular Energy ◽  
Cellular Energy Metabolism

scholarly journals Molecular design principles towards exo-exclusive Diels–Alder reactions

RSC Advances ◽  
2019 ◽  
Vol 9 (13) ◽  
pp. 7246-7250
Author(s):  
Ci-Jhang Huang ◽  
Elise Y. Li
Keyword(s):  
Molecular Design ◽  
Thermal Conditions ◽  
Design Principles ◽  
Diels Alder

Exo-exclusive stereoselectivity for simple, terminal-substituted dienes and dienophiles may be achieved under thermal conditions through a delicate control of substituent identities.

Decoding the Molecular Design Principles Underlying Ca2+ Binding to βγ-Crystallin Motifs

2012 ◽  
Vol 415 (1) ◽  
pp. 75-91 ◽  
Author(s):  
Amita Mishra ◽  
Shashi Kumar Suman ◽  
Shanti Swaroop Srivastava ◽  
Rajan Sankaranarayanan ◽  
Yogendra Sharma
Keyword(s):  
Molecular Design ◽  
Design Principles

scholarly journals Inhibition of Antiapoptotic BCL-XL, BCL-2, and MCL-1 Proteins by Small Molecule Mimetics

2010 ◽  
Vol 9 ◽  
pp. CIN.S5065 ◽  
Author(s):  
D.S. Dalafave ◽  
G. Prisco
Keyword(s):  
Small Molecules ◽  
Cancer Cells ◽  
Molecular Design ◽  
Poor Response ◽  
Computational Design ◽  
Antiapoptotic Proteins ◽  
Drug Candidates ◽  
Preclinical Trials ◽  
Computer Based ◽  
Stress Signals

Informatics and computational design methods were used to create new molecules that could potentially bind antiapoptotic proteins, thus promoting death of cancer cells. Apoptosis is a cellular process that leads to the death of damaged cells. Its malfunction can cause cancer and poor response to conventional chemotherapy. After being activated by cellular stress signals, proapoptotic proteins bind antiapoptotic proteins, thus allowing apoptosis to go forward. An excess of antiapoptotic proteins can prevent apoptosis. Designed molecules that mimic the roles of proapoptotic proteins can promote the death of cancer cells. The goal of our study was to create new putative mimetics that could simultaneously bind several antiapoptotic proteins. Five new small molecules were designed that formed stable complexes with BCL-2, BCL-XL, and MCL-1 antiapoptotic proteins. These results are novel because, to our knowledge, there are not many, if any, small molecules known to bind all three proteins. Drug-likeness studies performed on the designed molecules, as well as previous experimental and preclinical studies on similar agents, strongly suggest that the designed molecules may indeed be promising drug candidates. All five molecules showed “drug-like” properties and had overall drug-likeness scores between 81% and 96%. A single drug based on these mimetics should cost less and cause fewer side effects than a combination of drugs each aimed at a single protein. Computer-based molecular design promises to accelerate drug research by predicting potential effectiveness of designed molecules prior to laborious experiments and costly preclinical trials.

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