Results 241 to 250 of about 131,252 (300)

Temporal Hydrogen‐Bond Network Analysis Reveals Substrate‐Directed Connectivity in Dihydrofolate Reductase

Proteins: Structure, Function, and Bioinformatics, EarlyView.
ABSTRACT Hydrogen‐bond networks are central to protein function, but most network analyses rely on static representations that neglect how interactions evolve in time. Here, we introduce a framework that combines instantaneous and temporal graph analysis of hydrogen‐bond networks derived from molecular dynamics (MD) trajectories to quantify ligand ...
Tandac F. Guclu, Canan Atilgan, Ali Rana Atilgan   +2 more
wiley   +1 more source

Evolution of the SARS‐CoV‐2 Main Protease Under Fitness Constraints Imposed by Folding Stability and Activity

Proteins: Structure, Function, and Bioinformatics, EarlyView.
ABSTRACT The severe acute respiratory syndrome coronavirus 2 (SARS‐CoV‐2) continues to evolve and diversify, leading to the emergence of immune‐evasive variants and underscoring the need for complementary antiviral strategies targeting conserved viral machinery. In this context, the main protease (Mpro) represents a potential therapeutic target because
David Ferreiro, Miguel Arenas
wiley   +1 more source

Elucidation of the mechanism of partial activation of EPAC1 allosteric modulators by Markov state modelling. [PDF]

Chem Sci
Hardie A, Powell FG, Lovera S, Yarwood SJ, Barker G, Michel J.   +5 more
europepmc   +1 more source

Rapid evolution and genetic basis of spinetoram resistance in Phthorimaea absoluta: evidence from six years of monitoring and laboratory selection

Pest Management Science, EarlyView.
Resistance to spinetoram in Phthorimaea absoluta is rapidly selected and functionally recessive at field‐relevant concentrations. Metabolic detoxification contributes partially, while cross‐resistance to spinosad and increased susceptibility to diamides and isoxazolines highlight practical options for resistance monitoring and insecticide rotation ...
Teófilo P. Langa, Vitor Quintela, Marcos de Oliveira, Herbert A. A. Siqueira   +3 more
wiley   +1 more source

Synthesis and evaluation of novel substituted N-(2-phenylbutyl)-5,6,7,8-tetrahydro-quinazolin-4-amines as allosteric modulators of HIV-DAT-tat interaction. [PDF]

Bioorg Med Chem Lett
Nguyen TH, Moukha-Chafiq O, Karyakarte S, Jimenez-Torres AC, Shrestha G, Zhang S, Zhu J, Augelli-Szafran CE.   +7 more
europepmc   +1 more source

The continuing significance of chiral agrochemicals

Pest Management Science, Volume 81, Issue 4, Page 1697-1716, April 2025.
In the time frame 2018–2023, around 43% of the 35 chiral agrochemicals introduced to the market (herbicides, fungicides, insecticides, acaricides, and nematicides) contain one or more stereogenic centers in the molecule, and almost 69% of them have been marketed as racemic mixtures of enantiomers or stereoisomers.
Peter Jeschke
wiley   +1 more source

Identification of a Lipid-Exposed Extrahelical Binding Site for Positive Allosteric Modulators of the Dopamine D₂ Receptor. [PDF]

ACS Chem Neurosci
Lim HD, Bartuzi D, Keen AC, Rauffenbart C, Glenn J, Charlton SJ, Lovera S, Sands ZA, Ates A, Wood M, Canals M, Javitch JA, Carlsson J, Lane JR.   +13 more
europepmc   +1 more source

Blm10-Based Compounds Add to the Knowledge of How Allosteric Modulators Influence Human 20S Proteasome. [PDF]

ACS Chem Biol
Witkowska J, Giżyńska M, Karpowicz P, Sowik D, Trepczyk K, Hennenberg F, Chari A, Giełdoń A, Pierzynowska K, Gaffke L, Węgrzyn G, Jankowska E.   +11 more
europepmc   +1 more source

Novel 6-Aryl isoindolin-1-one Derivatives as Negative Allosteric Modulators of Metabotropic Glutamate Receptor 2. [PDF]

ACS Med Chem Lett
Li Y, Liang SH.
europepmc   +1 more source