Themed collection Emerging Investigators

20 items
Open Access Review Article

Medicinal chemistry of the myeloid C-type lectin receptors Mincle, Langerin, and DC-SIGN

This review outlines the current state of research into glycomimetic or drug-like small molecule ligands for the C-type lectin receptors Mincle, Langerin, and DC-SIGN, which have potential applications in vaccine research and anti-infective therapy.

Graphical abstract: Medicinal chemistry of the myeloid C-type lectin receptors Mincle, Langerin, and DC-SIGN
From the themed collection: Emerging Investigators
Review Article

β-Lactam antibiotic targets and resistance mechanisms: from covalent inhibitors to substrates

Overview of β-lactam antibiotics and the proteins with which they covalently interact, focusing on penicillin-binding proteins and serine β-lactamases.

Graphical abstract: β-Lactam antibiotic targets and resistance mechanisms: from covalent inhibitors to substrates
From the themed collection: Covalent Drug Discovery
Review Article

Uptake mechanisms of cell-internalizing nucleic acid aptamers for applications as pharmacological agents

Selection methods in generating cell-internalizing nucleic acid aptamer via cell-SELEX technique for applications in diagnostics and therapeutics are discussed. Their challenges, optimization strategies and cellular uptake mechanisms are presented.

Graphical abstract: Uptake mechanisms of cell-internalizing nucleic acid aptamers for applications as pharmacological agents
From the themed collection: Emerging Investigators
Open Access Review Article

Macrocyclization strategies for cyclic peptides and peptidomimetics

Macrocyclization between head, tail or sidechains is a frequently employed strategy to enhance peptide and peptidomimetic stability, selectivity and affinity.

Graphical abstract: Macrocyclization strategies for cyclic peptides and peptidomimetics
From the themed collection: Emerging Investigators
Review Article

De novo molecular drug design benchmarking

Deep neural networks (DNNs) used for de novo drug design have different architectures and hyperparameters that impact the final output of suggested drug candidates. Herein we review benchmarking platforms that assess the utility and validity of DNNs.

Graphical abstract: De novo molecular drug design benchmarking
From the themed collection: Emerging Investigators
Review Article

Targeting the protease of West Nile virus

Protease inhibitors of West Nile virus have long suffered from insufficient drug likeness, which has been tackled in latest advancements.

Graphical abstract: Targeting the protease of West Nile virus
From the themed collection: Emerging Investigators
Review Article

Human carboxylesterases and fluorescent probes to image their activity in live cells

In this review, drug metabolizing human carboxylesterases and fluorescent probes capable of studying their activity in live cells are discussed.

Graphical abstract: Human carboxylesterases and fluorescent probes to image their activity in live cells
From the themed collection: Emerging Investigators
Review Article

Cyclisation strategies for stabilising peptides with irregular conformations

There are remarkably few examples of designing cyclic constraints for peptides which adopt an irregular conformation in their bioactive state. We discuss the design strategies, opportunities and challenges for this underexplored class of inhibitors.

Graphical abstract: Cyclisation strategies for stabilising peptides with irregular conformations
From the themed collection: Emerging Investigators
Open Access Review Article

The right tools for the job: the central role for next generation chemical probes and chemistry-based target deconvolution methods in phenotypic drug discovery

High quality chemical probes and chemistry-based target deconvolution techniques will be crucial to the advancement of phenotypic drug discovery, providing new hope for treatment of diseases with highly complex biology.

Graphical abstract: The right tools for the job: the central role for next generation chemical probes and chemistry-based target deconvolution methods in phenotypic drug discovery
From the themed collection: Emerging Investigators
Open Access Review Article

The tridecaptins: non-ribosomal peptides that selectively target Gram-negative bacteria

Tridecaptins are a re-emerging class of non-ribosomal antibacterial peptides (NRAPs) with potent activity against highly problematic strains of Gram-negative bacteria.

Graphical abstract: The tridecaptins: non-ribosomal peptides that selectively target Gram-negative bacteria
From the themed collection: Emerging Investigators
Open Access Review Article

Targeting the SARS-CoV-2-spike protein: from antibodies to miniproteins and peptides

Fighting COVID-19 with high affinity reagents: this review article summarizes the discovery of several classes of (bio) molecules targeting the SARS-CoV-2 spike protein.

Graphical abstract: Targeting the SARS-CoV-2-spike protein: from antibodies to miniproteins and peptides
Research Article

Identification of ligand linkage vectors for the development of p300/CBP degraders

To develop new degrader molecules from an existing protein ligand a linkage vector must be identified and then joined with a suitable E3 ligase without disrupting binding to the respective targets.

Graphical abstract: Identification of ligand linkage vectors for the development of p300/CBP degraders
From the themed collection: Emerging Investigators
Research Article

Structure–activity relationships of valine, tert-leucine, and phenylalanine amino acid-derived synthetic cannabinoid receptor agonists related to ADB-BUTINACA, APP-BUTINACA, and ADB-P7AICA

Synthetic cannabinoid receptor agonists (SCRAs) remain one the most prevalent classes of new psychoactive substances (NPS) worldwide, and examples are generally poorly characterised at the time of first detection.

Graphical abstract: Structure–activity relationships of valine, tert-leucine, and phenylalanine amino acid-derived synthetic cannabinoid receptor agonists related to ADB-BUTINACA, APP-BUTINACA, and ADB-P7AICA
From the themed collection: Emerging Investigators
Research Article

Photochemical synthesis of an epigenetic focused tetrahydroquinoline library

This work describes the photochemical synthesis of a tetrahydroquinoline library enriched with chemotypes privileged for epigenetic targets and exploring new regions of chemical space.

Graphical abstract: Photochemical synthesis of an epigenetic focused tetrahydroquinoline library
From the themed collection: Emerging Investigators
Research Article

Analysis of physicochemical properties of protein–protein interaction modulators suggests stronger alignment with the “rule of five”

The physicochemical properties of protein–protein interaction (PPI) modulators vary between those on the market, those in clinical trials, and those in the early drug discovery pipeline.

Graphical abstract: Analysis of physicochemical properties of protein–protein interaction modulators suggests stronger alignment with the “rule of five”
From the themed collection: Emerging Investigators
Research Article

Replacement of oxygen with sulfur on the furanose ring of cyclic dinucleotides enhances the immunostimulatory effect via STING activation

Cyclic dinucleotide analogues that have sulfur atoms on the furanose rings act as potent and stable STING agonists.

Graphical abstract: Replacement of oxygen with sulfur on the furanose ring of cyclic dinucleotides enhances the immunostimulatory effect via STING activation
From the themed collection: Emerging Investigators
Research Article

Synthesis and evaluation of pyridine-derived bedaquiline analogues containing modifications at the A-ring subunit

Unique synthetic strategies were developed access to new bedaquiline analogues, leading to the discovery that anti-tubercular activity could be retained following replacement of bedaquiline's quinoline A-ring subunit with pyridine heterocycles.

Graphical abstract: Synthesis and evaluation of pyridine-derived bedaquiline analogues containing modifications at the A-ring subunit
From the themed collection: Emerging Investigators
Research Article

Drugging the undruggable: a computational chemist's view of KRASG12C

Starting from a literature KRASG12C inhibitor, in this article we show how computational chemistry can help guide the process to a highly optimised tetracyclic series which demonstrates strong tumour regression.

Graphical abstract: Drugging the undruggable: a computational chemist's view of KRASG12C
From the themed collection: Emerging Investigators
Research Article

Potent and selective A3 adenosine receptor antagonists bearing aminoesters as heterobifunctional moieties

Potent A3 adenosine receptor antagonists were developed to be conjugated and obtain receptor probes, drug delivery systems, and multitarget or bitopic ligands.

Graphical abstract: Potent and selective A3 adenosine receptor antagonists bearing aminoesters as heterobifunctional moieties
From the themed collection: Emerging Investigators
Research Article

Systematic analysis of the interactions driving small molecule–RNA recognition

This study underscores privileged interactions for RNA binding small molecules, an emerging focus in drug discovery.

Graphical abstract: Systematic analysis of the interactions driving small molecule–RNA recognition
From the themed collection: Emerging Investigators
20 items

About this collection

This collection highlights the excellent work carried out by upcoming members and tomorrow’s leaders in the field of the medicinal chemistry research community.

New articles will be added to the collection upon publication. Please return to this page frequently to see the collection grow

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