Binding Modes of Xanthine‐Derived Selective Allosteric Site Inhibitors of MTHFD2
Sign Up to like & getrecommendations! Published in 2023 at "ChemistryOpen"
DOI: 10.1002/open.202300052
Abstract: Abstract Methylenetetrahydrofolate dehydrogenase (MTHFD2) is a mitochondrial enzyme involved in 1 C metabolism that is upregulated in various cancer cells, but absent in normal proliferating cells. Xanthine derivatives are the first selective inhibitors of MTHFD2 which… read more here.
Keywords: xanthine derivatives; allosteric site; modes xanthine; inhibitors mthfd2 ... See more keywords
In silico identification of noncompetitive inhibitors targeting an uncharacterized allosteric site of falcipain-2
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Computer-Aided Molecular Design"
DOI: 10.1007/s10822-021-00420-7
Abstract: Falcipain-2 (FP-2) is a Plasmodium falciparum hemoglobinase widely targeted in the search for antimalarials. FP-2 can be allosterically modulated by various noncompetitive inhibitors that have been serendipitously identified. Moreover, the crystal structures of two inhibitors… read more here.
Keywords: noncompetitive inhibitors; silico identification; site; falcipain ... See more keywords
Nicotinic acid mononucleotide is an allosteric SARM1 inhibitor promoting axonal protection
Sign Up to like & getrecommendations! Published in 2021 at "Experimental Neurology"
DOI: 10.1016/j.expneurol.2021.113842
Abstract: SARM1 is an inducible NAD+ hydrolase that is the central executioner of pathological axon loss. Recently, we elucidated the molecular mechanism of SARM1 activation, demonstrating that SARM1 is a metabolic sensor regulated by the levels… read more here.
Keywords: nad hydrolase; sarm1; nicotinic acid; allosteric site ... See more keywords
Uncovering the Dominant Motion Modes of Allosteric Regulation Improves Allosteric Site Prediction
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.1c01267
Abstract: Allostery is an important mechanism that biological systems use to regulate function at a distant site. Allosteric drugs have attracted much attention in recent years due to their high specificity and the possibility of overcoming… read more here.
Keywords: site prediction; motion; prediction; allosteric site ... See more keywords
Structure and allosteric regulation of human NAD-dependent isocitrate dehydrogenase
Sign Up to like & getrecommendations! Published in 2020 at "Cell Discovery"
DOI: 10.1038/s41421-020-00220-7
Abstract: Human NAD-dependent isocitrate dehydrogenase or HsIDH3 catalyzes the decarboxylation of isocitrate into α-ketoglutarate in the TCA cycle. HsIDH3 exists and functions as a heterooctamer composed of the αβ and αγ heterodimers, and is regulated allosterically… read more here.
Keywords: human nad; nad dependent; hsidh3; structure ... See more keywords
In silico identification of a β2-adrenoceptor allosteric site that selectively augments canonical β2AR-Gs signaling and function
Sign Up to like & getrecommendations! Published in 2022 at "Proceedings of the National Academy of Sciences of the United States of America"
DOI: 10.1073/pnas.2214024119
Abstract: Significance β2ARs are the primary targets for relieving bronchoconstriction in airway diseases such as asthma and COPD. Activation of airway smooth muscle (ASM) β2ARs promotes therapeutic effects (via β2AR-Gs pathway) that are constrained by β2AR… read more here.
Keywords: function; allosteric site; identification adrenoceptor; silico identification ... See more keywords
Fluoxetine targets an allosteric site in the enterovirus 2C AAA+ ATPase and stabilizes a ring-shaped hexameric complex
Sign Up to like & getrecommendations! Published in 2022 at "Science Advances"
DOI: 10.1126/sciadv.abj7615
Abstract: Researchers show how the antidepressant drug fluoxetine targets a viral protein and inhibits viral replication. read more here.
Keywords: site enterovirus; targets allosteric; allosteric site; fluoxetine targets ... See more keywords
Molecular docking and biochemical validation of (-)-syringaresinol-4-O-β-D-apiofuranosyl-(1→2)-β-D-glucopyranoside binding to an allosteric site in monoamine transporters
Sign Up to like & getrecommendations! Published in 2022 at "Frontiers in Pharmacology"
DOI: 10.3389/fphar.2022.1018473
Abstract: Albizia julibrissin Durazz is one of the most common herbs used for depression and anxiety treatment, but its mechanism of action as an antidepressant or anxiolytic drug have not been fully understood. We previously isolated… read more here.
Keywords: molecular docking; monoamine; allosteric site; monoamine transporters ... See more keywords
Identification and Inhibition of the Druggable Allosteric Site of SARS-CoV-2 NSP10/NSP16 Methyltransferase through Computational Approaches
Sign Up to like & getrecommendations! Published in 2022 at "Molecules"
DOI: 10.3390/molecules27165241
Abstract: Since its emergence in early 2019, the respiratory infectious virus, SARS-CoV-2, has ravaged the health of millions of people globally and has affected almost every sphere of life. Many efforts are being made to combat… read more here.
Keywords: allosteric site; site sars; nsp10 nsp16; methyltransferase ... See more keywords
Identification of Potential Allosteric Site Binders of Indoleamine 2,3-Dioxygenase 1 from Plants: A Virtual and Molecular Dynamics Investigation
Sign Up to like & getrecommendations! Published in 2022 at "Pharmaceuticals"
DOI: 10.3390/ph15091099
Abstract: Ligand and structure-based computational screenings were carried out to identify flavonoids with potential anticancer activity. Kushenol E, a flavonoid with proven anticancer activity and, at the same time, an allosteric site binder of the enzyme… read more here.
Keywords: anticancer activity; indoleamine dioxygenase; molecular dynamics; allosteric site ... See more keywords
Pharmacophore-Model-Based Drug Repurposing for the Identification of the Potential Inhibitors Targeting the Allosteric Site in Dengue Virus NS5 RNA-Dependent RNA Polymerase
Sign Up to like & getrecommendations! Published in 2022 at "Viruses"
DOI: 10.3390/v14081827
Abstract: Dengue virus (DENV) is the causative agent of DENV infection. To tackle DENV infection, the development of therapeutic molecules as direct-acting antivirals (DAAs) has been demonstrated as a truly effective approach. Among various DENV drug… read more here.
Keywords: rna; allosteric site; rna dependent; dengue virus ... See more keywords