Results 111 to 120 of about 4,091,521 (342)

Peptide‐based ligand antagonists block a Vibrio cholerae adhesin

FEBS Letters, EarlyView.
The structure of a peptide‐binding domain of the Vibrio cholerae adhesin FrhA was solved by X‐ray crystallography, revealing how the inhibitory peptide AGYTD binds tightly at its Ca2+‐coordinated pocket. Structure‐guided design incorporating D‐amino acids enhanced binding affinity, providing a foundation for developing anti‐adhesion therapeutics ...
Mingyu Wang, Grace Du, Charity Yongo‐Luwawa, Angelina Lu, Brett Kinrade, Kim Munro, Karl E. Klose, William D. Lubell, Peter Davies, Shuaiqi Guo   +9 more
wiley   +1 more source

Analysis of octane isomer properties via topological descriptors of line graphs

Scientific Reports
Currently, graph-based molecular structure descriptors are frequently used in QSAR (Quantitative Structure-Activity Relationship) and QSPR (Quantitative Structure-Property Relationship) modeling of the properties of chemical compounds.
Tariq Alraqad, Abdu Alameri, Mohammed Alsharafi, Hanen Louati, Khaled A. Aldwoah, Hicham Saber, Ivan Gutman   +6 more
doaj   +1 more source

Interplay between circadian and other transcription factors—Implications for cycling transcriptome reprogramming

FEBS Letters, EarlyView.
This perspective highlights emerging insights into how the circadian transcription factor CLOCK:BMAL1 regulates chromatin architecture, cooperates with other transcription factors, and coordinates enhancer dynamics. We propose an updated framework for how circadian transcription factors operate within dynamic and multifactorial chromatin landscapes ...
Xinyu Y. Nie, Jerome S. Menet
wiley   +1 more source

MODELING BOILING POINTS OF ALKANE DERIVATIVES

Studia Universitatis Babes-Bolyai Chemia, 2017
Relationship between the boiling points of a series of alkanes and some topological indices and geometrical descriptors is investigated using the multi linear regression MLR method.
Esmat MOHAMMADINASAB
doaj   +1 more source

Real‐time assay of ribonucleotide reductase activity with a fluorescent RNA aptamer

FEBS Letters, EarlyView.
Ribonucleotide reductases (RNR) synthesize DNA building blocks de novo, making them crucial in DNA replication and drug targeting. FLARE introduces the first single‐tube real‐time coupled RNR assay, which enables isothermal tracking of RNR activity at nanomolar enzyme levels and allows the reconstruction of allosteric regulatory patterns and rapid ...
Jacopo De Capitani, Noemi E. Nwosu, Viktoria Gocke, Müge Kasanmascheff, Hannes Mutschler   +4 more
wiley   +1 more source

Exploring the Brainpeps database [PDF]

, 2012
Since the discovery that peptides can cross the blood-brain barrier (BBB), doors have been opened to new therapeutics for CNS diseases and pain management.
Bracke, Nathalie, D'Hondt, Matthias, De Spiegeleer, Bart, Stalmans, Sofie, Wynendaele, Evelien   +4 more
core   +1 more source

TARGETED SEARCH OF SUBSTANCES AMONG A NUMBER OF 3 - ARYL (ARALKYL) XANTHINE DERIVATIVES HAVING ANTIRADICAL ACTIVITY WITH REGARD TO SUPEROXIDE RADICALS

Medična Informatika ta Inženerìâ, 2016
The aim of the research was to study the basic descriptors of frontier molecular orbitals of 3- aryl (aralkyl) xanthine using semi-empirical quantum- chemical methods and substantiate their impact on the manifestation of anti-radical activity ...
V. P. Ryzhenko, O. A. Ryzhov, S. V. Levich, I. F. Belenichev, К. V. Aleksandrova   +4 more
doaj   +1 more source

QuBiLS-MAS, open source multi-platform software for atom- and bond-based topological (2D) and chiral (2.5D) algebraic molecular descriptors computations

Journal of Cheminformatics, 2017
Background In previous reports, Marrero-Ponce et al. proposed algebraic formalisms for characterizing topological (2D) and chiral (2.5D) molecular features through atom- and bond-based ToMoCoMD-CARDD (acronym for Topological Molecular Computational ...
José R. Valdés-Martiní, Y. Marrero-Ponce, C. R. García-Jacas, K. Martínez-Mayorga, S. Barigye, Yasser Silveira Vaz d‘Almeida, H. Pham-The, F. Pérez-Giménez, Carlos Morell   +8 more
semanticscholar   +1 more source

Disordered but rhythmic—the role of intrinsic protein disorder in eukaryotic circadian timing

FEBS Letters, EarlyView.
Unstructured domains known as intrinsically disordered regions (IDRs) are present in nearly every part of the eukaryotic core circadian oscillator. IDRs enable many diverse inter‐ and intramolecular interactions that support clock function. IDR conformations are highly tunable by post‐translational modifications and environmental conditions, which ...
Emery T. Usher, Jacqueline F. Pelham
wiley   +1 more source

On entropy-continuity descriptors of molecular equilibrium states [PDF]

, 2016
Roman F. Nalewajski
openalex   +1 more source