Computational Tools for Allosteric Drug Discovery: Site Identification and Focus Library Design.
Sign Up to like & getrecommendations! Published in 2017 at "Methods in molecular biology"
DOI: 10.1007/978-1-4939-6637-0_23
Abstract: Allostery is an intrinsic phenomenon of biological macromolecules involving regulation and/or signal transduction induced by a ligand binding to an allosteric site distinct from a molecule's active site. Allosteric drugs are currently receiving increased attention… read more here.
Keywords: allosteric sites; drug; site; allosteric drug ... See more keywords
Advances in the Computational Identification of Allosteric Sites and Pathways in Proteins.
Sign Up to like & getrecommendations! Published in 2019 at "Advances in experimental medicine and biology"
DOI: 10.1007/978-981-13-8719-7_7
Abstract: With the increasing difficulty to develop new drugs and the emergence of resistance to traditional orthosteric-site inhibitors, the search for alternatives is finally approaching the focus on allosteric sites. Allosteric sites offer opportunities to regulate many pharmacologically targeted… read more here.
Keywords: allosteric sites; identification allosteric; sites pathways; computational identification ... See more keywords
Discovery of hidden allosteric sites as novel targets for allosteric drug design.
Sign Up to like & getrecommendations! Published in 2018 at "Drug discovery today"
DOI: 10.1016/j.drudis.2017.10.001
Abstract: Hidden allosteric sites, as a novel type of allosteric site, are invisible in ligand-unbound (apo) crystal structures, but can emerge in ligand-bound (holo) crystal structures when a specific ligand binds to, and stabilizes, a unique… read more here.
Keywords: sites novel; allosteric sites; discovery hidden; drug ... See more keywords
Allosteric Methods and Their Applications: Facilitating the Discovery of Allosteric Drugs and the Investigation of Allosteric Mechanisms.
Sign Up to like & getrecommendations! Published in 2019 at "Accounts of chemical research"
DOI: 10.1021/acs.accounts.8b00570
Abstract: Allostery, or allosteric regulation, is the phenomenon in which protein functional activity is altered by the binding of an effector at an allosteric site that is topographically distinct from the orthosteric, active site. As one… read more here.
Keywords: allosteric drugs; allosteric sites; discovery; investigation allosteric ... See more keywords
Computational Identification of Possible Allosteric Sites and Modulators of the SARS-CoV-2 Main Protease
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.1c01223
Abstract: In this study, we target the main protease (Mpro) of the SARS-CoV-2 virus as it is a crucial enzyme for viral replication. Herein, we report three plausible allosteric sites on Mpro that can expand structure-based… read more here.
Keywords: sars cov; identification possible; computational identification; allosteric sites ... See more keywords
Intermolecular Interactions in G Protein-Coupled Receptor Allosteric Sites at the Membrane Interface from Molecular Dynamics Simulations and Quantum Chemical Calculations
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Chemical Information and Modeling"
DOI: 10.1021/acs.jcim.2c00788
Abstract: Allosteric modulators are called promising candidates in G protein-coupled receptor (GPCR) drug development by displaying subtype selectivity and more specific receptor modulation. Among the allosteric sites known to date, cavities at the receptor–lipid interface represent… read more here.
Keywords: coupled receptor; molecular dynamics; interface; allosteric sites ... See more keywords
A Step Forward toward Selective Activation/Inhibition of Bak, a Pro-Apoptotic Member of the Bcl-2 Protein Family: Discovery of New Prospective Allosteric Sites Using Molecular Dynamics.
Sign Up to like & getrecommendations! Published in 2023 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.3c00397
Abstract: Bak is a pro-apoptotic protein and a member of the Bcl-2 family that plays a key role in apoptosis, a programmed cell death mechanism of multicellular organisms. Its activation under death stimuli triggers the permeabilization… read more here.
Keywords: family; activation; prospective allosteric; allosteric sites ... See more keywords
AlloReverse: multiscale understanding among hierarchical allosteric regulations.
Sign Up to like & getrecommendations! Published in 2023 at "Nucleic acids research"
DOI: 10.1093/nar/gkad279
Abstract: Increasing data in allostery are requiring analysis of coupling relationships among different allosteric sites on a single protein. Here, based on our previous efforts on reversed allosteric communication theory, we have developed AlloReverse, a web… read more here.
Keywords: regulations alloreverse; multiscale understanding; allosteric regulations; alloreverse multiscale ... See more keywords
Allosteric Regulation of G-Protein-Coupled Receptors: From Diversity of Molecular Mechanisms to Multiple Allosteric Sites and Their Ligands
Sign Up to like & getrecommendations! Published in 2023 at "International Journal of Molecular Sciences"
DOI: 10.3390/ijms24076187
Abstract: Allosteric regulation is critical for the functioning of G protein-coupled receptors (GPCRs) and their signaling pathways. Endogenous allosteric regulators of GPCRs are simple ions, various biomolecules, and protein components of GPCR signaling (G proteins and… read more here.
Keywords: topology; allosteric regulation; regulation; coupled receptors ... See more keywords
Makaluvamine G from the Marine Sponge Zyzzia fuliginosa Inhibits Muscle nAChR by Binding at the Orthosteric and Allosteric Sites
Sign Up to like & getrecommendations! Published in 2018 at "Marine Drugs"
DOI: 10.3390/md16040109
Abstract: Diverse ligands of the muscle nicotinic acetylcholine receptor (nAChR) are used as muscle relaxants during surgery. Although a plethora of such molecules exists in the market, there is still a need for new drugs with… read more here.
Keywords: orthosteric allosteric; muscle nachr; allosteric sites; muscle ... See more keywords
Enhancement of Inhibitory Activity by Combining Allosteric Inhibitors Putatively Binding to Different Allosteric Sites on Cathepsin K
Sign Up to like & getrecommendations! Published in 2023 at "Molecules"
DOI: 10.3390/molecules28104197
Abstract: Background: Cathepsin K, which is involved in bone resorption, is a good target for treating osteoporosis, but no clinically approved medicine has been developed. Recently, allosteric inhibitors with high specificity and few side effects have… read more here.
Keywords: cathepsin; inhibitory; activity; different allosteric ... See more keywords