Actions and Interactions of Mirror-Image Cyclodextrins DOI Creative Commons
Daniel W. Armstrong, Saba Aslani, Jordan Nafie

et al.

JACS Au, Journal Year: 2024, Volume and Issue: 5(2), P. 693 - 701

Published: Dec. 19, 2024

Cyclodextrins (CDs) were the first identified molecules and arguably most consequential in areas of macrocyclic science technology. As carbohydrates, their intrinsic architecture chirality have played a fundamental role response to effect on guest molecules. Indeed, nature inclusion complexation was formalized with CD-based hosts. A recent report synthesis unnatural mirror-image l-cyclodextrins foreshadows new era stereochemical research involving entities. Here, we show inherently difficult, but rapid sensitive, separation enantiomeric CDs. The absolute configurations CD antipodes been investigated distinguished by vibrational circular dichroism (VCD). Results indicated that intense VCD band at 1150 cm–1 arises from C–O stretching glucosidic bonds lining torus. It follows chiroptical radiation can excite either d- or l-CD selectively. enzymatic susceptibilities CDs are vastly different, suggesting possibility different biochemical medicinal uses. electrophoretic migration small chiral molecules, e.g., amino acids is easily predictably reversed l-CDs.

Language: Английский

Graph-Theoretic and Computational Analysis of QSAR Molecular Descriptors for Single Chain Diamond Silicates DOI Creative Commons
Sajeev Erangu Purath Mohankumar, Ponnurengam Malliappan Sivakumar,

S. Priyatharshni

et al.

Research Square (Research Square), Journal Year: 2025, Volume and Issue: unknown

Published: March 28, 2025

Abstract This study presents a comprehensive graph-theoretic and computational analysis of Quantitative Structure-Activity Relationship (QSAR) molecular descriptors for Single Chain Diamond Silicates (CSn), crucial class silicate structures defined by their unique connectivity SiO₄ tetrahedra. Various descriptors, including the Atom Bond Connectivity (ABC) Index, Sum (ABS) Augmented Zagreb Index (AZI), (SZI), Geometric Arithmetic (GAI), (AGI), are examined to assess structural, electronic, thermodynamic properties. Through mathematical formulations modelling, this quantifies complexity, stability, patterns CSn, enhancing predictive capabilities QSAR models. The findings underscore significance in characterising networks, with applications spanning materials science, catalysis, geochemistry.

Language: Английский

Citations

0
Predicting the Toxicity of Drug Molecules with Selecting Effective Descriptors Using a Binary Ant Colony Optimization (BACO) Feature Selection Approach DOI Creative Commons
Yuanyuan Dan,

Junhao Ruan,

Zhenghua Zhu

et al.

Molecules, Journal Year: 2025, Volume and Issue: 30(7), P. 1548 - 1548

Published: March 31, 2025

Predicting the toxicity of drug molecules using in silico quantitative structure–activity relationship (QSAR) approaches is very helpful for guiding safe development and accelerating procedure. The ongoing machine learning techniques has made this task easier more accurate, but it still suffers negative effects from both severely skewed distribution active/inactive chemicals relatively high-dimensional feature distribution. To simultaneously address these issues, a binary ant colony optimization selection algorithm, called BACO, proposed study. Specifically, divides labeled into training set validation multiple times; with each division, seeks an optimal group that aims to maximize weighted combination three specific class imbalance performance metrics (F-measure, G-mean, MCC) on set. Then, after running all divisions, frequency (descriptor) emerges groups calculated ranked descending order. Only those high-frequency features are used train support vector (SVM) construct (SAR) prediction model. experimental results 12 datasets Tox21 challenge, represented by Modred descriptor calculator, show BACO method significantly outperforms several traditional have been widely QSAR analysis. It only requires few dozen descriptors most exhibit its best performance, which shows effectiveness potential application value cheminformatics.

Language: Английский

Citations

0
Preparation and characterization of inclusion complexes of Nigella sativa seed oil with β-cyclodextrin: in vitro biological applications and in silico assessment DOI

Fakhreddine Ben Amara,

Sonia Jemli,

Helena Cabral Marques

et al.

Biomass Conversion and Biorefinery, Journal Year: 2024, Volume and Issue: unknown

Published: Sept. 4, 2024

Language: Английский

Citations

1
Unveiling Cyclodextrin Conjugation as Multidentate Excipients: An Exploratory Journey Across Industries DOI

R. P. GANDHI,

Nishant Chopade,

Prashant K. Deshmukh

et al.

Carbohydrate Research, Journal Year: 2024, Volume and Issue: 549, P. 109357 - 109357

Published: Dec. 17, 2024

Language: Английский

Citations

0
Actions and Interactions of Mirror-Image Cyclodextrins DOI Creative Commons
Daniel W. Armstrong, Saba Aslani, Jordan Nafie

et al.

JACS Au, Journal Year: 2024, Volume and Issue: 5(2), P. 693 - 701

Published: Dec. 19, 2024

Cyclodextrins (CDs) were the first identified molecules and arguably most consequential in areas of macrocyclic science technology. As carbohydrates, their intrinsic architecture chirality have played a fundamental role response to effect on guest molecules. Indeed, nature inclusion complexation was formalized with CD-based hosts. A recent report synthesis unnatural mirror-image l-cyclodextrins foreshadows new era stereochemical research involving entities. Here, we show inherently difficult, but rapid sensitive, separation enantiomeric CDs. The absolute configurations CD antipodes been investigated distinguished by vibrational circular dichroism (VCD). Results indicated that intense VCD band at 1150 cm–1 arises from C–O stretching glucosidic bonds lining torus. It follows chiroptical radiation can excite either d- or l-CD selectively. enzymatic susceptibilities CDs are vastly different, suggesting possibility different biochemical medicinal uses. electrophoretic migration small chiral molecules, e.g., amino acids is easily predictably reversed l-CDs.

Language: Английский

Citations

0