Results 171 to 180 of about 2,040,864 (360)

Thymidine Phosphorylase Inhibitory Potential and Molecular Docking Studies of Secondary Metabolites Isolated From Fernandoa adenophylla (Wall. ex G. Don) Steenis

Chemistry &Biodiversity, EarlyView.
ABSTRACT This study investigates the potential of Fernandoa adenophylla, a South American plant, as a reservoir of compounds with thymidine phosphorylase (TP) inhibitory activity. Through a comprehensive approach combining in vitro assays and molecular docking analysis, we isolated and characterized bioactive compounds from F.
Abdur Rauf, Majid Khan, Umer Rashid, Anees Saeed, Zafar Ali Shah, Zubair Ahmad, Abdulhakeem S. Alamri, Walaa F. Alsanie, Imtiaz Khan, Humaira Hussain, Majid Alhomrani, Marcello Iriti   +11 more
wiley   +1 more source

Creation of an Allosteric Phosphofructokinase Starting with a Nonallosteric Enzyme [PDF]

, 2002
Belén Santamarı́a, Antonio M. Estévez, Oscar H. Martı́nez-Costa, Juan J. Aragón   +3 more
openalex   +1 more source

Advances in analyzing and engineering plant metabolic diversity

Applications in Plant Sciences, EarlyView.
Kira J. Tiedge, Federico Roda, Stacey D. Smith, Gaurav D. Moghe   +3 more
wiley   +1 more source

New Terpenoids from Viguiera dentata: In Silico Pesticide‐Likeness Properties, Acetylcholinesterase Inhibition, Molecular Docking, and Evaluation against Spodoptera frugiperda

Chemistry &Biodiversity, EarlyView.
The chemical analysis of aerial parts of the melliferous Viguiera dentata led to the isolation of 20 substances, including the new cycloartanes 24‐epi‐argentatin C, 7β‐hydroxy‐24‐epi‐argentatin C, 7β‐hydroxy‐argentatin B. In‐combo results indicated that specific argentatins and ent‐kaurenoic acids have the potential to control Spodoptera frugiperda ...
Amira Arciniegas, Olivia Pérez‐Valera, Simón Hernández‐Ortega, Antonio Nieto‐Camacho, Israel Valencia, Joel Daniel Castañeda‐Espinoza, Rodolfo Figueroa‐Brito, José Luis Villaseñor, Guillermo Delgado   +8 more
wiley   +1 more source

Activity‐Enhancing Mutations in an LmrR‐Based Artificial Metalloenzyme Destabilize the Protein Scaffold and Alter its Conformational Plasticity

ChemBioChem, EarlyView.
The protein LmrR is a versatile scaffold to design artificial metalloenzymes. Here, we show that the M8D/A92E (DE) mutations that result in a much more efficient catalyst, destabilize the protein dimerization interface and alter the conformation landscape when binding metal cofactor and substrates are shown.
Adil A. Safeer, Fabrizio Casilli, Wouter Beugelink, Gerard Roelfes, Marc Baldus, Hugo van Ingen   +5 more
wiley   +1 more source

Internal Ubiquitin Electrophiles for Covalent Trapping and Inhibition of Deubiquitinases

ChemBioChem, Accepted Article.
The ubiquitin (Ub) system governs vital cellular processes in eukaryotic biology through an intricate network of Ub‐protein interactions. While semisynthetic C‐terminal Ub electrophiles (UbEs) are widely used to study Ub transfer and deubiquitinase (Dub) activity, they are limited to probing the active site while leaving other functionally important ...
Chittaranjan Das, Nipuni M. Pannala, Rishi S. Patel, Abhijith Saseendran Anit, Debapriya Bhattacharya, Kristos Negron Teron, Bryon Drown, Rudi Fasan   +7 more
wiley   +1 more source

Beyond Docking: A Multitier Computational Pipeline for USP7 Inhibitor Optimization

ChemMedChem, EarlyView.
A multitier computational strategy discovers potential USP7 inhibitors using similarity‐based virtual screening, physics‐driven molecular simulations, binding free energy estimations, binary QSAR modeling, and steered molecular dynamics analysis. This integrated approach prioritizes and optimizes lead compounds with strong predicted affinity, offering ...
Ehsan Sayyah, Muhammet Eren Ulug, Serdar Durdağı   +2 more
wiley   +1 more source

Allosteric Interactions within Subsites of a Monomeric Enzyme: Kinetics of Fluorogenic Substrates of PI-Specific Phospholipase C [PDF]

, 2003
G. Bruce Birrell, Tatiana O. Zaikova, Aleksey V. Rukavishnikov, John F. W. Keana, O. Hayes Griffith   +4 more
openalex   +1 more source

NMR and computational methods for molecular resolution of allosteric pathways in enzyme complexes

Biophysical Reviews, 2019
Kyle W. East, Erin Skeens, J. Cui, Helen B. Belato, Brandon P. Mitchell, Rohaine V. Hsu, Victor S. Batista, G. Palermo, George P. Lisi   +8 more
semanticscholar   +1 more source

Synthesis of New N,N′‐Diarylureas and Their Theoretical Study as Cannabinoid‐1 Receptor Inhibitors

ChemPlusChem, EarlyView.
A series of new pyrazolo‐ and triazolo‐based N,N′‐diarylureas is synthesized following the triphosgene protocol in the last step. Density functional theory calculations and molecular docking provide strong evidence that all new compounds bind strongly to the cannabinoid‐1 (CB‐1) receptor, showing comparable results with the known allosteric CB‐1 ...
Eirini Tsemperlidou, Nikitas Georgiou, Demeter Tzeli, Nikolaos Karousis, George Varvounis   +4 more
wiley   +1 more source