Halogens in protein–ligand binding mechanism: a structural perspective
Halogen atoms have been at the center of many rational medicinal chemistry applications in
drug design. While fluorine and chlorine atoms are often added to enhance physicochemical …
drug design. While fluorine and chlorine atoms are often added to enhance physicochemical …
Recent progress on the synthesis of CF2H-containing derivatives
N Levi, D Amir, E Gershonov, Y Zafrani - Synthesis, 2019 - thieme-connect.com
Recent years have witnessed a growing interest in the development of novel synthetic
methods and new reagents for the synthesis of difluoromethylated compounds. Dozens of …
methods and new reagents for the synthesis of difluoromethylated compounds. Dozens of …
CF2H, a Functional Group-Dependent Hydrogen-Bond Donor: Is It a More or Less Lipophilic Bioisostere of OH, SH, and CH3?
Y Zafrani, G Sod-Moriah, D Yeffet… - Journal of Medicinal …, 2019 - ACS Publications
The effects of the CF2H moiety on H-bond (HB) acidity and lipophilicity of various
compounds, when attached directly to an aromatic ring or to other functions like alkyls …
compounds, when attached directly to an aromatic ring or to other functions like alkyls …
Ligand-based fluorine NMR screening: principles and applications in drug discovery projects
C Dalvit, A Vulpetti - Journal of medicinal chemistry, 2018 - ACS Publications
Ligand-based fluorine NMR screening has gained popularity in drug discovery projects
during the past decade and has become a powerful methodology to produce high quality …
during the past decade and has become a powerful methodology to produce high quality …
Intricate 3D architecture of a DNA mimic of GFP
Numerous studies have shown how RNA molecules can adopt elaborate three-dimensional
(3D) architectures,–. By contrast, whether DNA can self-assemble into complex 3D folds …
(3D) architectures,–. By contrast, whether DNA can self-assemble into complex 3D folds …
Insights into the dissolution behavior of ledipasvir–copovidone amorphous solid dispersions: role of drug loading and intermolecular interactions
The generation of a colloidal drug-rich phase by dissolving an amorphous solid dispersion
(ASD) is thought to have a positive impact on oral absorption and bioavailability. Thus …
(ASD) is thought to have a positive impact on oral absorption and bioavailability. Thus …
Nonpeptidic Irreversible Inhibitors of SARS-CoV-2 Main Protease with Potent Antiviral Activity
A Oneto, GA Hamwi, L Schäkel… - Journal of Medicinal …, 2024 - ACS Publications
SARS-CoV-2 infections pose a high risk for vulnerable patients. In this study, we designed
benzoic acid halopyridyl esters bearing a variety of substituents as irreversible inhibitors of …
benzoic acid halopyridyl esters bearing a variety of substituents as irreversible inhibitors of …
A workflow for exploring ligand dissociation from a macromolecule: Efficient random acceleration molecular dynamics simulation and interaction fingerprint analysis of …
The dissociation of ligands from proteins and other biomacromolecules occurs over a wide
range of timescales. For most pharmaceutically relevant inhibitors, these timescales are far …
range of timescales. For most pharmaceutically relevant inhibitors, these timescales are far …
Is the fluorine in molecules dispersive? Is molecular electrostatic potential a valid property to explore fluorine-centered non-covalent interactions?
Can two sites of positive electrostatic potential localized on the outer surfaces of two
halogen atoms (and especially fluorine) in different molecular domains attract each other to …
halogen atoms (and especially fluorine) in different molecular domains attract each other to …
Intermolecular interactions of organic fluorine seen in perspective
In this study, we have assessed the influence that different types of fluorine interactions have
on how molecules pack. This was done by taking each type of interaction in turn and …
on how molecules pack. This was done by taking each type of interaction in turn and …