Methoxylation of cocaine reduces binding affinity and produces compounds of differential binding and dopamine uptake inhibitory activity: discovery of a weak cocaine "antagonist"

1993 ◽  
Vol 36 (24) ◽  
pp. 3975-3977 ◽  
Author(s):  
Daniele Simoni ◽  
Johannes Stoelwinder ◽  
Alan P. Kozikowski ◽  
Kenneth M. Johnson ◽  
John S. Bergmann ◽  
...  
Keyword(s):  
Binding Affinity ◽  
Inhibitory Activity ◽  
Dopamine Uptake ◽  
Differential Binding ◽  
Activity Discovery

scholarly journals Theoretical models of inhibitory activity for inhibitors of protein–protein interactions: targeting menin–mixed lineage leukemia with small molecules

MedChemComm ◽  
2017 ◽  
Vol 8 (12) ◽  
pp. 2216-2227 ◽  
Author(s):  
Wiktoria Jedwabny ◽  
Szymon Kłossowski ◽  
Trupta Purohit ◽  
Tomasz Cierpicki ◽  
Jolanta Grembecka ◽  
...  
Keyword(s):  
Small Molecules ◽  
Binding Affinity ◽  
Protein Interactions ◽  
Empirical Model ◽  
Inhibitory Activity ◽  
Theoretical Models ◽  
Mixed Lineage Leukemia ◽  
Protein Protein Interactions ◽  
Model Based ◽  
Dispersion Terms

A computationally affordable, non-empirical model based on electrostatic multipole and dispersion terms successfully predicts the binding affinity of inhibitors of menin–MLL protein–protein interactions.

Correlation of indoleamine-2,3-dioxigenase 1 inhibitory activity of 4,6-disubstituted indazole derivatives and their heme binding affinity

2019 ◽  
Vol 29 (19) ◽  
pp. 126607 ◽  
Author(s):  
Hirofumi Tsujino ◽  
Tadayuki Uno ◽  
Taku Yamashita ◽  
Masafumi Katsuda ◽  
Kazuki Takada ◽  
...  
Keyword(s):  
Binding Affinity ◽  
Inhibitory Activity ◽  
Heme Binding

Differential binding and dopamine uptake activity of cocaine analogues modified at nitrogen

1994 ◽  
Vol 4 (2) ◽  
pp. 303-308 ◽  
Author(s):  
Johannes Stoelwinder ◽  
Marinella Roberti ◽  
Alan P. Kozikowski ◽  
Kenneth M. Johnson ◽  
John S. Bergmann
Keyword(s):  
Dopamine Uptake ◽  
Uptake Activity ◽  
Differential Binding ◽  
Cocaine Analogues

scholarly journals Differential binding affinity of tau repeat region R2 with neuronal-specific β-tubulin isotypes

2019 ◽  
Vol 9 (1) ◽  
Author(s):  
Vishwambhar Vishnu Bhandare ◽  
Bajarang Vasant Kumbhar ◽  
Ambarish Kunwar
Keyword(s):  
Binding Affinity ◽  
Repeat Region ◽  
Tubulin Isotypes ◽  
Differential Binding ◽  
Β Tubulin

In Vitro Androgen Receptor Binding Affinity and in Vivo Inhibitory Activity of 5?-Pregnane-3, 20-Dione

1988 ◽  
Vol 529 (1 Fourth Colloq) ◽  
pp. 239-241
Author(s):  
SAUDHAMINI PARTHASARATHY ◽  
ANDREA CHIN ◽  
VIRGINIA MALLOY ◽  
JONATHAN MATIAS
Keyword(s):  
Androgen Receptor ◽  
Binding Affinity ◽  
Receptor Binding ◽  
Inhibitory Activity ◽  
Receptor Binding Affinity

scholarly journals Differential binding affinity of mutated peptides for MHC class I is a predictor of survival in advanced lung cancer and melanoma

2018 ◽  
Vol 29 (1) ◽  
pp. 271-279 ◽  
Author(s):  
E. Ghorani ◽  
R. Rosenthal ◽  
N. McGranahan ◽  
J.L. Reading ◽  
M. Lynch ◽  
...  
Keyword(s):  
Lung Cancer ◽  
Binding Affinity ◽  
Mhc Class I ◽  
Class I ◽  
Advanced Lung Cancer ◽  
Differential Binding

scholarly journals Camel Hemorphins Exhibit a More Potent Angiotensin-I Converting Enzyme Inhibitory Activity than Other Mammalian Hemorphins: An In Silico and In Vitro Study

Biomolecules ◽  
2020 ◽  
Vol 10 (3) ◽  
pp. 486 ◽  
Author(s):  
Amanat Ali ◽  
Seham Abdullah Rashed Alzeyoudi ◽  
Shamma Abdulla Almutawa ◽  
Alya Nasir Alnajjar ◽  
Yusra Al Dhaheri ◽  
...  
Keyword(s):  
Binding Affinity ◽  
Active Site ◽  
Inhibitory Activity ◽  
In Vitro Study ◽  
Ace Inhibition ◽  
Converting Enzyme ◽  
Angiotensin I ◽  
Angiotensin I Converting Enzyme ◽  
Dynamics Simulations

Angiotensin-I converting enzyme (ACE) is a zinc metallopeptidase that has an important role in regulating the renin-angiotensin-aldosterone system (RAAS). It is also an important drug target for the management of cardiovascular diseases. Hemorphins are endogenous peptides that are produced by proteolytic cleavage of beta hemoglobin. A number of studies have reported various therapeutic activities of hemorphins. Previous reports have shown antihypertensive action of hemorphins via the inhibition of ACE. The sequence of hemorphins is highly conserved among mammals, except in camels, which harbors a unique Q>R variation in the peptide. Here, we studied the ACE inhibitory activity of camel hemorphins (LVVYPWTRRF and YPWTRRF) and non-camel hemorphins (LVVYPWTQRF and YPWTQRF). Computational methods were used to determine the most likely binding pose and binding affinity of both camel and non-camel hemorphins within the active site of ACE. Molecular dynamics simulations showed that the peptides interacted with critical residues in the active site of ACE. Notably, camel hemorphins showed higher binding affinity and sustained interactions with all three subsites of the ACE active site. An in vitro ACE inhibition assay showed that the IC50 of camel hemorphins were significantly lower than the IC50 of non-camel hemorphins.

scholarly journals A short motif in Drosophila SECIS Binding Protein 2 provides differential binding affinity to SECIS RNA hairpins

2009 ◽  
Vol 37 (7) ◽  
pp. 2126-2141 ◽  
Author(s):  
Akiko Takeuchi ◽  
David Schmitt ◽  
Charles Chapple ◽  
Elena Babaylova ◽  
Galina Karpova ◽  
...  
Keyword(s):  
Binding Affinity ◽  
Binding Protein ◽  
Rna Hairpins ◽  
Differential Binding

scholarly journals New Bioactive Fused Triazolothiadiazoles as Bcl-2-Targeted Anticancer Agents

2021 ◽  
Vol 22 (22) ◽  
pp. 12272
Author(s):  
Rania Hamdy ◽  
Arwyn T. Jones ◽  
Mohamed El-Sadek ◽  
Alshaimaa M. Hamoda ◽  
Sarra B. Shakartalla ◽  
...  
Keyword(s):  
Binding Affinity ◽  
Cell Lines ◽  
Anticancer Agents ◽  
Inhibitory Activity ◽  
Human Cancer ◽  
Drug Candidate ◽  
Human Cancer Cell Lines ◽  
Growth Inhibitory ◽  
Growth Inhibitory Activity ◽  
Ic50 Values

A series of 3-(6-substituted phenyl-[1,2,4]-triazolo[3,4-b]-[1,3,4]-thiadiazol-3-yl)-1H-indoles (5a–l) were designed, synthesized and evaluated for anti-apoptotic Bcl-2-inhibitory activity. Synthesis of the target compounds was readily accomplished through a reaction of acyl hydrazide (1) with carbon disulfide in the presence of alcoholic potassium hydroxide to afford the corresponding intermediate potassium thiocarbamate salt (2), which underwent cyclization reaction in the presence of excess hydrazine hydrate to the corresponding triazole thiol (3). Further cyclisation reaction with substituted benzoyl chloride derivatives in the presence of phosphorous oxychloride afforded the final 6-phenyl-indol-3-yl [1,2,4]-triazolo[3,4-b]-[1,3,4]-thiadiazole compounds (5a–l). The novel series showed selective sub-micromolar IC50 growth-inhibitory activity against Bcl-2-expressing human cancer cell lines. The most potent 6-(2,4-dimethoxyphenyl) substituted analogue (5k) showed selective IC50 values of 0.31–0.7 µM against Bcl-2-expressing cell lines without inhibiting the Bcl-2-negative cell line (Jurkat). ELISA binding affinity assay (interruption of Bcl-2-Bim interaction) showed potent binding affinity for (5k) with an IC50 value of 0.32 µM. Moreover, it fulfils drug likeness criteria as a promising drug candidate.

Inhibition of neuronal Na+ currents by lacosamide: Differential binding affinity and kinetics to different inactivated states

2020 ◽  
Vol 179 ◽  
pp. 108266
Author(s):  
Yi-Shuan Peng ◽  
Huang-Tzu Wu ◽  
Yi-Chen Lai ◽  
Jian-Lin Chen ◽  
Ya-Chin Yang ◽  
...  
Keyword(s):  
Binding Affinity ◽  
Na Currents ◽  
Differential Binding
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