THEORETICAL STUDY OF THE TAUTOMERIS OF THE SOME OF 2, 3-DIHYDROTHIAZOLES BY DENSITY FUNCTIONAL THEORY (DFT)

ALI DASHTIAN, A FARHADI, T SANAEISHOARA - 2013 - sid.ir
Abstract THIAZOLES AND THEIR DERIVATIVES SHOWED VARIOUS BIOLOGICAL
ACTIVITIES AND THEY INTERMEDIATE IN THE SYNTHESIS OF PHARMACEUTICAL …

Computational Studies on Sulfonamide Drug Molecules by Density Functional Theory

V Karkihalli, P NC, R MN - papers.ssrn.com
This paper reports the complete theoretical investigation of Sulfonamide drugs namely
Sulfadiazine (SDZ), Sulfamerazine (SMZ) and Sulfamethazine (SMZ) using the Density …

DFT Treatment of Betazole Tautomerism

L Türker - Earthline Journal of Chemical Sciences, 2023 - earthlinepublishers.com
Betazole belongs to pyrazole type medicines and selectively targets and binds to the H2-
type receptors. Tautomerism can only be demonstrated in pyrazole derivatives and not in the …

[HTML][HTML] Theoretical Investigations of Hydrogen Bonding Interactions of (E)-1-(1H-Benzo [d] imidazol-2-yl)-3-Phenylprop-2-en-1-one Momoners and Dimers: NBO …

A Ganiyou, KD Yapo, D Zon, MGR Kone - Modern Chemistry, 2019 - intjsts.org
Hydrogen bonding is an essential interaction in nature and plays a crucial role in many
formations of materials and biological processes, requiring a deeper understanding of its …

NBO CALCULATIONS FOR THE 4'-(6-METHYL-5-OXO-3-THIOXO-2, 3-DIHYDRO-1, 2, 4-TRIAZINE-4 (5H)-YL)-2, 5'-DIPHENYL-2', 4'-DIHYDRO SPIRO [INDOLINE-3 …

S SOUZANGARZADEH, M TABATABAEEFAR… - 2013 - sid.ir
Abstract NITROGEN-CONTAINING HETEROCYCLIC COMPOUNDS OCCUPY AN PLACE
IMPORTANT IN MODERN CHEMISTRY. THEY ARE WIDELY USED INDUSTRY …

2, 1, 3-Benzothiadiazole: Study of its structure, energetics and aromaticity

MS Miranda, MAR Matos, VMF Morais… - The Journal of Chemical …, 2012 - Elsevier
The present work reports an experimental study on the energetics of 2, 1, 3-
benzothiadiazole and a computational study on its structure, energetics and aromaticity. In …

[HTML][HTML] Synthesis, computational studies and evaluation of benzisoxazole tethered 1, 2, 4-triazoles as anticancer and antimicrobial agents

D Dwarakanath, A Kulal, B Basappa, Z Xi… - Journal of Molecular …, 2024 - Elsevier
A novel series of six compounds, benzisoxazole tethered 1, 2, 4-triazoles were synthesized
in five steps with good yields and characterized. 1 H NMR, 13 C NMR and mass …

Theoretical drug design, molecular docking and ADME study of new 1, 3, 4-oxadiazole derivatives: Promising anticancer agents against both breast and lung cancers

YA F Ghazi, MF Mahdi, AH Dawood - Egyptian Journal of Chemistry, 2021 - journals.ekb.eg
Molecular docking simulation of seven (7) compounds of 2, 5-Disubstituted-1, 3, 4-
Oxadiazole was carried out so as to evaluate their theoretical binding affinities, targeting …

Quantum chemical calculation for synthesis some thiazolidin-4-one derivatives

RB Nadr, BS Abdulrahman, YH Azeez, RA Omer… - Journal of Molecular …, 2024 - Elsevier
In this study, outline the synthesis and spectroscopic characterization of novel 2-imino-
thiazolidin-4-one derivatives. The synthesis process is divided into three main parts. Firstly …

[PDF][PDF] In Silico Modeling of Substitution-Induced Effect and Structure Property/Activity Relationship Profile of 1, 3, 4-Oxadiazole Derivatives. Rev

I Benbrahim, S Belaidi, L Alafeefy - Theor. Sci, 2016 - academia.edu
Nitrogen heterocycles are among the most significant structural components of
pharmaceuticals. Our minimalist design format presents opportunities to reveal the electron …