Results 21 to 30 of about 81,932 (256)

Targeting allosteric binding site in methylenetetrahydrofolate dehydrogenase 2 (MTHFD2) to identify natural product inhibitors via structure-based computational approach

Scientific Reports, 2023
Cancer has been viewed as one of the deadliest diseases worldwide. Among various types of cancer, breast cancer is the most common type of cancer in women.
Nisarg Rana, Dhaval Patel, Meet Parmar, Nandini Mukherjee, Prakash C. Jha, Anu Manhas   +5 more
doaj   +1 more source

Allosteric Antagonism of the Pregnane X Receptor (PXR): Current-State-of-the-Art and Prediction of Novel Allosteric Sites

Cells, 2022
The pregnane X receptor (PXR, NR1I2) is a xenobiotic-activated transcription factor with high levels of expression in the liver. It not only plays a key role in drug metabolism and elimination, but also promotes tumor growth, drug resistance, and ...
Rajamanikkam Kamaraj, Martin Drastik, Jana Maixnerova, Petr Pavek   +3 more
doaj   +1 more source

Cheminformatics Identification of Phenolics as Modulators of Penicillin-Binding Protein 2a of Staphylococcus aureus: A Structure–Activity-Relationship-Based Study

Pharmaceutics, 2022
The acquisition of penicillin-binding protein (PBP) 2a in resistant strains of Staphylococcus aureus allows for the continuous production of cell walls even after the inactivation of intrinsic PBPs. Thus, the discovery of novel therapeutics with enhanced
Jamiu Olaseni Aribisala, Saheed Sabiu
doaj   +1 more source

Novel dynamic residue network analysis approaches to study allosteric modulation: SARS-CoV-2 Mpro and its evolutionary mutations as a case study

Computational and Structural Biotechnology Journal, 2021
The rational search for allosteric modulators and the allosteric mechanisms of these modulators in the presence of mutations is a relatively unexplored field.
Olivier Sheik Amamuddy, Rita Afriyie Boateng, Victor Barozi, Dorothy Wavinya Nyamai, Özlem Tastan Bishop   +4 more
doaj   +1 more source

Modulation of the Erwinia ligand-gated ion channel (ELIC) and the 5-HT3 receptor via a common vestibule site

eLife, 2020
Pentameric ligand-gated ion channels (pLGICs) or Cys-loop receptors are involved in fast synaptic signaling in the nervous system. Allosteric modulators bind to sites that are remote from the neurotransmitter binding site, but modify coupling of ligand ...
Marijke Brams, Cedric Govaerts, Kumiko Kambara, Kerry L Price, Radovan Spurny, Anant Gharpure, Els Pardon, Genevieve L Evans, Daniel Bertrand, Sarah CR Lummis, Ryan E Hibbs, Jan Steyaert, Chris Ulens   +12 more
doaj   +1 more source

PASSerRank: Prediction of allosteric sites with learning to rank

Journal of Computational Chemistry, 2023
AbstractAllostery plays a crucial role in regulating protein activity, making it a highly sought‐after target in drug development. One of the major challenges in allosteric drug research is the identification of allosteric sites. In recent years, many computational models have been developed for accurate allosteric site prediction. Most of these models
Hao Tian 0010, Sian Xiao, Xi Jiang 0008, Peng Tao 0001   +3 more
openaire   +4 more sources

Allosteric Modulation of the CB1 Cannabinoid Receptor by Cannabidiol—A Molecular Modeling Study of the N-Terminal Domain and the Allosteric-Orthosteric Coupling

Molecules, 2021
The CB1 cannabinoid receptor (CB1R) contains one of the longest N termini among class A G protein-coupled receptors. Mutagenesis studies suggest that the allosteric binding site of cannabidiol (CBD) involves residues from the N terminal domain.
Jakub Jakowiecki, Renata Abel, Urszula Orzeł, Paweł Pasznik, Robert Preissner, Sławomir Filipek   +5 more
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The Allosteric Binding Sites of Sulfotransferase 1A1 [PDF]

Drug Metabolism and Disposition, 2015
Human sulfotransferases (SULTs) comprise a small, 13-member enzyme family that regulates the activities of thousands of compounds-endogenous metabolites, drugs, and other xenobiotics. SULTs transfer the sulfuryl-moiety (-SO3) from a nucleotide donor, PAPS (3'-phosphoadenosine 5'-phosphosulfate), to the hydroxyls and primary amines of acceptors. SULT1A1,
Ian, Cook, Ting, Wang, Charles N, Falany, Thomas S, Leyh   +3 more
openaire   +2 more sources

The Allosteric Activation of α7 nAChR by α-Conotoxin MrIC Is Modified by Mutations at the Vestibular Site

Toxins, 2021
α-conotoxins are 13–19 amino acid toxin peptides that bind various nicotinic acetylcholine receptor (nAChR) subtypes. α-conotoxin Mr1.7c (MrIC) is a 17 amino acid peptide that targets α7 nAChR.
Alican Gulsevin, Roger L. Papke, Clare Stokes, Hue N. T. Tran, Aihua H. Jin, Irina Vetter, Jens Meiler   +6 more
doaj   +1 more source

Functional Characterization of the Dopaminergic Psychostimulant Sydnocarb as an Allosteric Modulator of the Human Dopamine Transporter

Biomedicines, 2021
The dopamine transporter (DAT) serves a critical role in controlling dopamine (DA)-mediated neurotransmission by regulating the clearance of DA from the synapse and extrasynaptic regions and thereby modulating DA action at postsynaptic DA receptors ...
Shaili Aggarwal, Mary Hongying Cheng, Joseph M. Salvino, Ivet Bahar, Ole Valente Mortensen   +4 more
doaj   +1 more source