IGMPlot: A program to identify, characterize, and quantify molecular interactions

C Lefebvre, J Klein, H Khartabil… - Journal of …, 2023 - Wiley Online Library
We describe the development and features of a program called IGMPlot, which is based on
the independent gradient model (IGM) and its local descriptor δ g. The IGM approach …

Preparation, antioxidant activity, and theoretical studies on the relationship between antioxidant and electronic properties of bis (thio/carbohydrazone) derivatives

H Muğlu, BZ Kurt, F Sönmez, E Güzel, MS Çavuş… - Journal of Physics and …, 2022 - Elsevier
A series of novel bis (thio/carbohydrazone) compounds has been prepared from
(thio)/carbohydrazide and various aldehyde derivatives. FTIR, 1 H and 13 C NMR …

A new approach to study semi-coordination using two 2-methyl-5-nitroimidazole copper (II) complexes of biological interest as a model system

LG Fachini, GB Baptistella, K Postal, FS Santana… - RSC …, 2023 - pubs.rsc.org
Two novel copper (II) complexes [Cu (2mni) 2 (H2O) 2](NO3) 2· 2H2O (1) and [Cu (2mni) 2
(NO3) 2](2), where 2mni is 2-methyl-5-nitroimidazole, were prepared and characterized in …

Removal of nafcillin sodium monohydrate from aqueous solution by hydrogels containing nanocellulose: An experimental and theoretical study

P Cantero-López, M Godoy, E Oyarce… - Journal of Molecular …, 2022 - Elsevier
In the present work, new biocomposite hydrogels were prepared based on the vinyl
monomer 2-methacroyloxyethyltrimethyl ammonium chloride (ClAETA) in the presence of …

Medicinal hypervalent tellurium prodrugs bearing different ligands: a comparative study of the chemical profiles of AS101 and its halido replaced analogues

L Chiaverini, D Cirri, I Tolbatov, F Corsi, I Piano… - International Journal of …, 2022 - mdpi.com
Ammonium trichloro (dioxoethylene-O, O′) tellurate (AS101) is a potent immunomodulator
prodrug that, in recent years, entered various clinical trials and was tested for a variety of …

Optimizing the Structure of a Pt Metal-Chelating Polymer to Reduce Nonspecific Binding for Mass Cytometry

ECN Wong, Y Zhang, T Yang, Y Liu, M Abtahi… - …, 2024 - ACS Publications
Mass cytometry is a bioanalytic tool based on atomic mass spectrometry for detecting
biomarker expression on individual cells. Current reagents employ metal-chelating polymers …

Spintronics on Demand: Optically Tunable Kondo-Type Phenomena in Germanene-Azobenzene Single-Molecule Junctions

A Sarmah, M Sarma, T Nakajima… - The Journal of …, 2024 - ACS Publications
This study delves into the exploration of AZB–germanene composite systems, which are
known for their intriguing characteristics, including the emergence of Kondo features and the …

Dualism of 1, 2, 4-oxadiazole ring in noncovalent interactions with carboxylic group

SV Baykov, MV Tarasenko, AV Semenov… - Journal of Molecular …, 2022 - Elsevier
A number of cyclohexane and cyclohexene carboxylic acids bearing 1, 2, 4-oxadiazole
substituent were prepared via condensation of amidoximes with anhydrides of …

Intrinsic bond strength index as a halogen bond interaction energy predictor

O Šivickytė, PJ Costa - Physical Chemistry Chemical Physics, 2023 - pubs.rsc.org
Halogen bonds (XBs) have become increasingly popular over the past few years with
numerous applications in catalysis, material design, anion recognition, and medicinal …

Iodide analogs of arsenoplatins—potential drug candidates for triple negative breast cancers

Ð Miodragović, W Qiang, Z Sattar Waxali, Ž Vitnik… - Molecules, 2021 - mdpi.com
Patients with triple negative breast cancers (TNBCs)—highly aggressive tumors that do not
express estrogen, progesterone, and human epidermal growth factor 2 receptors—have …