Michael Grigalunas
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View article: Pseudo‐Natural Products Inspired by Aspidospermidine‐, Strychnos‐, and Koumine Monoterpene Indole Alkaloids Reveal Pyrimidine Biosynthesis Inhibitors
Pseudo‐Natural Products Inspired by Aspidospermidine‐, Strychnos‐, and Koumine Monoterpene Indole Alkaloids Reveal Pyrimidine Biosynthesis Inhibitors Open
In pseudo‐natural product (PNP) design, natural product fragments are combined in arrangements not found in nature to afford novel biologically relevant NP‐related compound classes. A pseudo‐natural product compound collection inspired by …
View article: An Indole Dearomatization Strategy for the Synthesis of Pseudo‐Natural Products
An Indole Dearomatization Strategy for the Synthesis of Pseudo‐Natural Products Open
The indole moiety is a privileged fragment that frequently populates existing bioactive compound collections. The development of an indole‐dearomatization sequence and its application for library expansion of a collection of indole‐contain…
View article: Discovery of a Novel Pseudo‐Natural Product Aurora Kinase Inhibitor Chemotype through Morphological Profiling
Discovery of a Novel Pseudo‐Natural Product Aurora Kinase Inhibitor Chemotype through Morphological Profiling Open
The pseudo‐natural product (pseudo‐NP) concept aims to combine NP fragments in arrangements that are not accessible through known biosynthetic pathways. The resulting compounds retain the biological relevance of NPs but are not yet linked …
View article: CCDC 2217208: Experimental Crystal Structure Determination
CCDC 2217208: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2217135: Experimental Crystal Structure Determination
CCDC 2217135: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2217134: Experimental Crystal Structure Determination
CCDC 2217134: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Discovery of a novel pseudo-natural product Aurora kinase inhibitor chemotype through morphological profiling
Discovery of a novel pseudo-natural product Aurora kinase inhibitor chemotype through morphological profiling Open
The pseudo-natural product (pseudo-NP) concept aims to combine NP fragments in arrangements that are not accessible through known biosynthetic pathways. The resulting compounds retain the biological relevance of NPs but are not yet linked …
View article: Inducin Triggers LC3‐Lipidation and ESCRT‐Mediated Lysosomal Membrane Repair
Inducin Triggers LC3‐Lipidation and ESCRT‐Mediated Lysosomal Membrane Repair Open
Lipidation of the LC3 protein has frequently been employed as a marker of autophagy. However, LC3‐lipidation is also triggered by stimuli not related to canonical autophagy. Therefore, characterization of the driving parameters for LC3 lip…
View article: Synthetic Matching of Complex Monoterpene Indole Alkaloid Chemical Space
Synthetic Matching of Complex Monoterpene Indole Alkaloid Chemical Space Open
Monoterpene indole alkaloids (MIAs) are endowed with high structural and spatial complexity and characterized by diverse biological activities. Given this complexity‐activity combination in MIAs, rapid and efficient access to chemical matt…
View article: Collective Synthesis of Sarpagine and Macroline Alkaloid‐Inspired Compounds
Collective Synthesis of Sarpagine and Macroline Alkaloid‐Inspired Compounds Open
Design strategies that can access natural‐product‐like chemical space in an efficient manner may facilitate the discovery of biologically relevant compounds. We have employed a divergent intermediate strategy to construct an indole alkaloi…
View article: Spacial Score─A Comprehensive Topological Indicator for Small-Molecule Complexity
Spacial Score─A Comprehensive Topological Indicator for Small-Molecule Complexity Open
The fraction of sp3-hybridized carbons (Fsp3) and the fraction of stereogenic carbons (FCstereo) are two widely employed scores of molecular complexity with strong links to biologically relevant features. However, they do not comprehensive…
View article: Spacial Score – A Comprehensive Topological Indicator for Small Molecule Complexity
Spacial Score – A Comprehensive Topological Indicator for Small Molecule Complexity Open
The fraction of sp3 hybridised carbons (Fsp3) and the fraction of stereogenic carbons (FCstereo) are two widely employed scores of molecular complexity with a strong link to biologically relevant features such as frequency, potency and sel…
View article: A highly enantioselective intramolecular 1,3-dipolar cycloaddition yields novel pseudo-natural product inhibitors of the Hedgehog signalling pathway
A highly enantioselective intramolecular 1,3-dipolar cycloaddition yields novel pseudo-natural product inhibitors of the Hedgehog signalling pathway Open
Synthesis of pyrrolo[3,2- c ]quinoline pseudo-natural products by means of a highly enantioselective intramolecular 1,3-dipolar cycloaddition yielded a novel Hedgehog signalling inhibitor chemotype that targets the Smoothened protein.
View article: The Time and Place for Nature in Drug Discovery
The Time and Place for Nature in Drug Discovery Open
The case for a renewed focus on Nature in drug discovery is reviewed; not in terms of natural product screening, but how and why biomimetic molecules, especially those produced by natural processes, should deliver in the age of artificial …
View article: Identification of Dihydroorotate Dehydrogenase Inhibitors Using the Cell Painting Assay
Identification of Dihydroorotate Dehydrogenase Inhibitors Using the Cell Painting Assay Open
Profiling approaches have been increasingly employed for the characterization of disease‐relevant phenotypes or compound perturbation as they provide a broad, unbiased view on impaired cellular states. We report that morphological profilin…
View article: Unprecedented Combination of Polyketide Natural Product Fragments Identifies the New Hedgehog Signaling Pathway Inhibitor Grismonone
Unprecedented Combination of Polyketide Natural Product Fragments Identifies the New Hedgehog Signaling Pathway Inhibitor Grismonone Open
Pseudo‐natural products (pseudo‐NPs) are de novo combinations of natural product (NP) fragments that define novel bioactive chemotypes. For their discovery, new design principles are being sought. Previously, pseudo‐NPs were synthesized by…
View article: CCDC 2047703: Experimental Crystal Structure Determination
CCDC 2047703: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Chemical Evolution of Natural Product Structure
Chemical Evolution of Natural Product Structure Open
Natural products are the result of Nature's exploration of biologically relevant chemical space through evolution and an invaluable source of bioactive small molecules for chemical biology and medicinal chemistry. Novel concepts for the di…
View article: The Pseudo‐Natural Product Rhonin Targets RHOGDI
The Pseudo‐Natural Product Rhonin Targets RHOGDI Open
For the discovery of novel chemical matter generally endowed with bioactivity, strategies may be particularly efficient that combine previous insight about biological relevance, e.g., natural product (NP) structure, with methods that enabl…
View article: The Pseudo‐Natural Product Rhonin Targets RHOGDI
The Pseudo‐Natural Product Rhonin Targets RHOGDI Open
For the discovery of novel chemical matter generally endowed with bioactivity, strategies may be particularly efficient that combine previous insight about biological relevance, e.g., natural product (NP) structure, with methods that enabl…
View article: CCDC 2042023: Experimental Crystal Structure Determination
CCDC 2042023: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2042025: Experimental Crystal Structure Determination
CCDC 2042025: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2042027: Experimental Crystal Structure Determination
CCDC 2042027: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1952338: Experimental Crystal Structure Determination
CCDC 1952338: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2042026: Experimental Crystal Structure Determination
CCDC 2042026: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Synthesis of Indofulvin Pseudo‐Natural Products Yields a New Autophagy Inhibitor Chemotype
Synthesis of Indofulvin Pseudo‐Natural Products Yields a New Autophagy Inhibitor Chemotype Open
Chemical and biological limitations in bioactive compound design based on natural product (NP) structure can be overcome by the combination of NP‐derived fragments in unprecedented arrangements to afford “pseudo‐natural products” (pseudo‐N…
View article: Dynamic Catalytic Highly Enantioselective 1,3‐Dipolar Cycloadditions
Dynamic Catalytic Highly Enantioselective 1,3‐Dipolar Cycloadditions Open
In dynamic covalent chemistry, reactions follow a thermodynamically controlled pathway through equilibria. Reversible covalent‐bond formation and breaking in a dynamic process enables the interconversion of products formed under kinetic co…
View article: Dynamic Catalytic Highly Enantioselective 1,3‐Dipolar Cycloadditions
Dynamic Catalytic Highly Enantioselective 1,3‐Dipolar Cycloadditions Open
In dynamic covalent chemistry, reactions follow a thermodynamically controlled pathway through equilibria. Reversible covalent‐bond formation and breaking in a dynamic process enables the interconversion of products formed under kinetic co…