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Themed collection The EFMC International Symposium on Medicinal Chemistry Series

25 items
Review Article

Emerging modes-of-action in drug discovery

An increasing focus on complex biology to cure diseases rather than merely treat symptoms is transforming how drug discovery can be approached, and expands the arsenal of drug modalities and modes-of-actions that can be leveraged to modify diseases.

Graphical abstract: Emerging modes-of-action in drug discovery
From the themed collection: Molecular Pharmacology
Open Access Review Article

Advances in indoleamine 2,3-dioxygenase 1 medicinal chemistry

Structure–function relationships of IDO1 and structure–activity relationships of inhibitors are discussed with an outlook on next generation IDO1 ligand.

Graphical abstract: Advances in indoleamine 2,3-dioxygenase 1 medicinal chemistry
Review Article

High throughput methods to measure the propensity of compounds to form intramolecular hydrogen bonding

Implementation of IMHB considerations in drug discovery needs robust and validated descriptors to experimentally verify the propensity of compounds to exhibit IMHBs.

Graphical abstract: High throughput methods to measure the propensity of compounds to form intramolecular hydrogen bonding
Review Article

Are pyridazines privileged structures?

Compared to carbocyclic drug molecules, pyridazine-containing drugs present additional interaction possibilities, as illustrated here for the antirhinoviral agent R 61837.

Graphical abstract: Are pyridazines privileged structures?
Review Article

Progress on lamellarins

The latest developments towards the synthesis of lamellarins, their structure–activity relationship and advances in the mechanism of action are described.

Graphical abstract: Progress on lamellarins
Review Article

Molecular obesity, potency and other addictions in drug discovery

Molecular Obesity is the tendency for lead optimisation to yield candidate molecules that are unfit for their continued survival towards becoming a drug. Reasons for this and other issues are discussed.

Graphical abstract: Molecular obesity, potency and other addictions in drug discovery
Review Article

Proteochemometric modeling as a tool to design selective compounds and for extrapolating to novel targets

Proteochemometric modeling is founded on the principles of QSAR but is able to benefit from additional information in model training due to the inclusion of target information.

Graphical abstract: Proteochemometric modeling as a tool to design selective compounds and for extrapolating to novel targets
Review Article

Aromatic chloride to nitrile transformation: medicinal and synthetic chemistry

This review highlights the medicinal and synthetic chemistry relevance of replacing an aromatic chloride motif with an aromatic nitrile.

Graphical abstract: Aromatic chloride to nitrile transformation: medicinal and synthetic chemistry
Concise Article

Discovery of novel selective Sigma-1 ligands as cognitive enhancers

Novel drug-like and selective Sigma-1 ligands have been prepared and pharmacologically evaluated in a mouse model of cognitive deficits.

Graphical abstract: Discovery of novel selective Sigma-1 ligands as cognitive enhancers
Concise Article

Identification of target family directed bioisosteric replacements

Shown are exemplary replacements of chemical groups that are bioisosteric for individual target families.

Graphical abstract: Identification of target family directed bioisosteric replacements
Concise Article

Ester prodrugs of ciprofloxacin as DNA-gyrase inhibitors: synthesis, antiparasitic evaluation and docking studies

Novel ester prodrugs of ciprofloxacin proved to be extremely efficient against Plasmodium falciparum and Toxoplasma gondii. Molecular modeling and computational calculations were used to understand the mechanisms of action of these drugs.

Graphical abstract: Ester prodrugs of ciprofloxacin as DNA-gyrase inhibitors: synthesis, antiparasitic evaluation and docking studies
Concise Article

Oxazole phosphonic acids as fructose 1,6-bisphosphatase inhibitors with potent glucose-lowering activity

Phosphonic acid-containing oxazoles were discovered as potent inhibitors of fructose 1,6-bisphosphatase. Several oxazoles demonstrated significant glucose-lowering activity in rats after intravenous dosing.

Graphical abstract: Oxazole phosphonic acids as fructose 1,6-bisphosphatase inhibitors with potent glucose-lowering activity
Concise Article

New positive allosteric modulators of the metabotropic glutamate receptor 2 (mGluR2). Identification and synthesis of N-propyl-5-substituted isoquinolones

N-propyl-5-substituted isoquinolones were identified as mGluR2 PAMs via high-throughput screening (HTS). Initial SAR exploration led to the identification of compound 20.

Graphical abstract: New positive allosteric modulators of the metabotropic glutamate receptor 2 (mGluR2). Identification and synthesis of N-propyl-5-substituted isoquinolones
Concise Article

Comparison of two- and three-dimensional activity landscape representations for different compound data sets

A network-like similarity graph is mapped onto the surface of a 3D landscape model illustrating similarities and differences between these two approaches for graphical SAR analysis.

Graphical abstract: Comparison of two- and three-dimensional activity landscape representations for different compound data sets
Concise Article

Global assessment of scaffold hopping potential for current pharmaceutical targets

A scaffold-based target network is shown together with scaffold pairs having different scaffold hopping potential for a given target.

Graphical abstract: Global assessment of scaffold hopping potential for current pharmaceutical targets
Research Article

Dissecting the allosteric FXR modulation: a chemical biology approach using guggulsterone as a chemical tool

FXR allosteric pockets might act as potential targets for small molecules to selectively interfere with the metabolic action of the receptor.

Graphical abstract: Dissecting the allosteric FXR modulation: a chemical biology approach using guggulsterone as a chemical tool
Open Access Research Article

Discovery of 2-phenoxyacetamides as inhibitors of the Wnt-depalmitoleating enzyme NOTUM from an X-ray fragment screen

Optimization of fragment hit 3 identified isoquinoline 45 as a potent inhibitor of NOTUM with an unexpected flipped binding mode.

Graphical abstract: Discovery of 2-phenoxyacetamides as inhibitors of the Wnt-depalmitoleating enzyme NOTUM from an X-ray fragment screen
Research Article

Discovery of (aza)indole derivatives as novel respiratory syncytial virus fusion inhibitors

A new class of (aza)indole derivatives have been identified as potent RSV fusion inhibitors.

Graphical abstract: Discovery of (aza)indole derivatives as novel respiratory syncytial virus fusion inhibitors
Research Article

Expansion of the structure–activity relationships of BACE1 inhibitors by harnessing diverse building blocks prepared using a unified synthetic approach

The structural diversity of β-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors was expanded by harnessing diverse building blocks that had been prepared via a unified lead-oriented synthetic approach.

Graphical abstract: Expansion of the structure–activity relationships of BACE1 inhibitors by harnessing diverse building blocks prepared using a unified synthetic approach
Research Article

Neuroligin-2-derived peptide-covered polyamidoamine-based (PAMAM) dendrimers enhance pancreatic β-cells' proliferation and functions

The nanoscale composite improved β-cell functions in terms of rate of proliferation, glucose-stimulated insulin secretion, resistance to cellular stress and functional maturation.

Graphical abstract: Neuroligin-2-derived peptide-covered polyamidoamine-based (PAMAM) dendrimers enhance pancreatic β-cells' proliferation and functions
Research Article

Succinct synthesis of saturated hydroxy fatty acids and in vitro evaluation of all hydroxylauric acids on FFA1, FFA4 and GPR84

A concise synthetic protocol enables rapid receptor screening of hydroxy fatty acid.

Graphical abstract: Succinct synthesis of saturated hydroxy fatty acids and in vitro evaluation of all hydroxylauric acids on FFA1, FFA4 and GPR84
Research Article

Pyrazolo[3,4-d]pyrimidines as sigma-1 receptor ligands for the treatment of pain. Part 2: Introduction of cyclic substituents in position 4

A SAR study identified the 4-(1-methylpyrazol-5-yl) derivative, 12f, as a selective σ1R antagonist with a good ADMET profile and potent antinociception.

Graphical abstract: Pyrazolo[3,4-d]pyrimidines as sigma-1 receptor ligands for the treatment of pain. Part 2: Introduction of cyclic substituents in position 4
Research Article

Pyrazolo[3,4-d]pyrimidines as sigma-1 receptor ligands for the treatment of pain. Part 1: 4-acylamino derivatives

The 4-acylaminopyrazolo[3,4-d]pyrimidine 9a was identified as a highly selective σ1R antagonist, showing as well substantial antinociceptive properties.

Graphical abstract: Pyrazolo[3,4-d]pyrimidines as sigma-1 receptor ligands for the treatment of pain. Part 1: 4-acylamino derivatives
Research Article

Scaffold hopping via ANCHOR.QUERY: β-lactams as potent p53-MDM2 antagonists

The discovery of a novel potent p53-MDM2 antagonistic small molecule scaffold using a mix of computational, chemistry and biophysical techniques.

Graphical abstract: Scaffold hopping via ANCHOR.QUERY: β-lactams as potent p53-MDM2 antagonists
Open Access Research Article

Chiral disubstituted piperidinyl ureas: a class of dual diacylglycerol lipase-α and ABHD6 inhibitors

The enantioselective synthesis and structure–activity relationships of deoxy-iminosugar-based triazole ureas as dual inhibitors of DAGLα and ABHD6 were reported.

Graphical abstract: Chiral disubstituted piperidinyl ureas: a class of dual diacylglycerol lipase-α and ABHD6 inhibitors
25 items

About this collection

MedChemComm is delighted to present this themed collection containing articles by speakers at the International Symposium on Medicinal Chemistry, organized by the European Federation for Medicinal Chemistry.

This ongoing collection will be updated regularly with new articles so please return to this page to see the collection grow.

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