Aug 2026· Journal of Computer-Aided Molecular Design· Vol 40· 0 citations· 30 references
Medicine
TL;DR
It is demonstrated that chirality-sensitive molecular representations centered on stereogenic centers are highly effective for predicting enantioselectivity in chromatography and suggest potential applications in automated configuration assignment and quality control of chiral compounds.
Cholesteric liquid crystals possess unique properties, such as selective reflection and circular polarization, due to their helical structures. The helical structures are determined by the helical twisting power (HTP) of chiral dopants. Chiral azobenzene compounds can change their HTP through photoisomerization, enabli...
Shunta Nabetani, Manas Likhit Holekevi Chandrappa, S. Kumari et al.· ACS Omega· 1 citation
Chiral chromatography is a crucial technique for separating enantiomers and plays a
vital role in the pharmaceutical industry for drug development and quality control, as many biologically
active compounds are chiral. This study examines the underlying mechanisms governing
enantioseparation, focusing on key interac...
G. Gowri, J. Panda, Sivanaga Tejaswini Naredla· Current Topics in Chemistry· 0 citations
The acid dissociation constant (pKa) is a fundamental physicochemical property that governs molecular ionization, solubility, and bioavailability, rendering its accurate prediction essential in drug design and environmental toxicology. This study entailed a systematic comparison of molecular descriptor representations...
Fahad Ali Atwi, Moayad Alnammi, Mohammed F. Alkhater· Journal of Undergraduate Res...· 0 citations
The structural features of 19F molecular probes are critical for effective enantiodiscrimination, with substituent effects, arising from the electronic and steric properties of functional groups, playing a pivotal role in modulating chiral recognition. To systematically investigate these effects, three newly designed...
Shu-Yi Lu, Chao Zhang, Wen-Li Li et al.· Analytical Chemistry· 0 citations
Background/Objectives: Stereochemistry can substantially influence the biological activity and pharmaceutical properties of small molecules. This study investigated the stereochemistry-dependent biological activity and chiral recognition of novel naphthylethyl thiourea enantiomers using an integrated biological, chroma...
Gergely Molnár, Balázs Simon, A. Mirzahosseini et al.· Pharmaceutics· 0 citations
This work demonstrates ultrafast chiral separations for compounds possessing 3 chiral centers using gas-phase ion mobility spectrometry–mass spectrometry (IM-MS) and suggests that higher-order complexes enhance chiral differentiation at the expense of increased spectral complexity.
Benjamin K Blakley, Jody C. May, V. Guidolin et al.· Analytical Chemistry· 0 citations
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