[HTML][HTML] Tautomerism and IR spectroscopy of arylsulfonamides by quantum mechanical calculations

FM Misaela, P de la Luz Alexander, SC Catalina… - Journal of Molecular …, 2022 - Elsevier
The molecular structures of sulphonamides are interesting for evaluating their mobility in
soils and preparing composite complexes for optimizing the use of these drugs. In this work …

Polymorphism, intermolecular interactions, and spectroscopic properties in crystal structures of sulfonamides

CI Sainz-Díaz, M Francisco-Márquez… - Journal of …, 2018 - Elsevier
The antibiotics family of sulfonamides has been used worldwide intensively in human
therapeutics and farm livestock during decades. Intermolecular interactions of these …

Crystal polymorphism and spectroscopical properties of sulfonamides in solid state by means of First Principles calculations

CI Sainz-Díaz, AP de la Luz… - Journal of Computer …, 2022 - Springer
Sulfonamides are an important class of therapeutic agents. The increase in the number of
new sulfonamide derivatives makes it necessary to study more rationally the chemical …

Re-evaluation of the conformational structure of sulfadiazine species using NMR and ab initio DFT studies and its implication on sorption and degradation

G Huschek, D Hollmann, N Kurowski, M Kaupenjohann… - Chemosphere, 2008 - Elsevier
In the environment, the sorption and the degradation of organic pollutants are of increasing
interest. The investigation of the chemical structures provides a basis for the development of …

Structural-based analysis of sulfonamide derivatives: from solid states to acetolactate synthase enzyme interactions

ASN Aguiar, RF Costa, LL Borges, LD Dias… - … Lincei. Scienze Fisiche …, 2024 - Springer
The discovery of non-toxic compounds with herbicidal activity remains a significant
challenge in agricultural weed management practices. In this study, we conducted a …

Multifaceted investigation of Sulfamerazine: Insights from computational methods, experimental techniques, and molecular simulations

S Ahmad, VSJ Reeda, K Aziz, H Arora, M Kumar… - Journal of Molecular …, 2024 - Elsevier
The powerful sulfonamide antibiotic Sulfamerazine has been the subject of in-depth study to
clarify its complex molecular interactions. In order to understand Sulfamerazine's …

Molecular basis of two pyrimidine-sulfonylurea herbicides: from supramolecular arrangement to acetolactate synthase inhibition

ASN Aguiar, RF Costa, LL Borges, LD Dias… - Journal of Molecular …, 2023 - Springer
Context The design and synthesis of safe and highly active sulfonylurea herbicides is still a
challenge. Therefore, following some principles of structure-activity relationship (SAR) of …

Quantum Chemical, experimental spectroscopic, Hirshfeld surface and molecular docking studies of the anti-microbial drug Sulfathiazole

A Fatima, K Pooja, S Savita, M Singh, I Verma… - Journal of Molecular …, 2021 - Elsevier
Sulfathiazole (ST) was investigated quantum chemically by DFT approach, surface analysis
by Hirshfeld and experimentally by NMR (FT-IR, UV-Visible 1H-NMR and 13C-NMR). The …

Synthesis, vibrational analysis, absorption and emission spectral studies, topology and molecular docking studies on sulfadiazine derivative

N Elangovan, S Sowrirajan, N Arumugam… - …, 2024 - Wiley Online Library
A new class of (N‐(pyrimidin‐2‐yl)‐4‐((1, 7, 7‐trimethylbicyclo [2.2. 1] heptan‐2‐ylidene)
amino) benzenesulfonamide (CDA) was synthesized from commercially available camphor …

Validation of Quantum Chemical Calculations for Sulfonamide Geometrical Parameters

A Oda, Y Takano, O Takahashi - … in Chemistry and Physics: Progress in …, 2012 - Springer
Sulfonamide is one of the most important chemical groups in drug design because
sulfonamide derivatives are stable in living cells and water soluble. In this study, we …