2-Methyl-6-(4-aminophenyl)-4,5-dihydro-3(2H)-pyridazinone synthon for some new annelated 1,2,3-selena/thiadiazoles and 2H-diazaphospholes with anticipated biological activity and quantum chemical calculations
Identifikátory výsledku
Kód výsledku v IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61389013%3A_____%2F23%3A00569361" target="_blank" >RIV/61389013:_____/23:00569361 - isvavai.cz</a>
Nalezeny alternativní kódy
RIV/00216305:26620/23:PU148284
Výsledek na webu
<a href="https://www.mdpi.com/1420-3049/28/3/1280" target="_blank" >https://www.mdpi.com/1420-3049/28/3/1280</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.3390/molecules28031280" target="_blank" >10.3390/molecules28031280</a>
Alternativní jazyky
Jazyk výsledku
angličtina
Název v původním jazyce
2-Methyl-6-(4-aminophenyl)-4,5-dihydro-3(2H)-pyridazinone synthon for some new annelated 1,2,3-selena/thiadiazoles and 2H-diazaphospholes with anticipated biological activity and quantum chemical calculations
Popis výsledku v původním jazyce
A convenient and efficient synthetic protocol for the new selenadiazole. Thiadiazole and diazaphosphole derivatives incorporating a pyridazine moiety originating from 4-(4-aminophenyl)-4-oxobutanoic acid (1) were described. All newly synthesized compounds were evaluated for their antimicrobial activity using the disk diffusion method, and their cytotoxicity was evaluated against brine shrimp lethality bioassay. Using density functional theory (DFT), the frontier molecular orbital (FMO) and molecular electrostatic potential (MEPS) were studied to estimate the chemical reactivity and kinetic stability of each structure. Therefore, global descriptor parameters like electronegativity (χ), chemical hardness (η), and global softness (σ) were calculated. Consequently, the attained results were compared with the experimental data of the biological activity of the studied structures.n
Název v anglickém jazyce
2-Methyl-6-(4-aminophenyl)-4,5-dihydro-3(2H)-pyridazinone synthon for some new annelated 1,2,3-selena/thiadiazoles and 2H-diazaphospholes with anticipated biological activity and quantum chemical calculations
Popis výsledku anglicky
A convenient and efficient synthetic protocol for the new selenadiazole. Thiadiazole and diazaphosphole derivatives incorporating a pyridazine moiety originating from 4-(4-aminophenyl)-4-oxobutanoic acid (1) were described. All newly synthesized compounds were evaluated for their antimicrobial activity using the disk diffusion method, and their cytotoxicity was evaluated against brine shrimp lethality bioassay. Using density functional theory (DFT), the frontier molecular orbital (FMO) and molecular electrostatic potential (MEPS) were studied to estimate the chemical reactivity and kinetic stability of each structure. Therefore, global descriptor parameters like electronegativity (χ), chemical hardness (η), and global softness (σ) were calculated. Consequently, the attained results were compared with the experimental data of the biological activity of the studied structures.n
Klasifikace
Druh
J<sub>imp</sub> - Článek v periodiku v databázi Web of Science
CEP obor
—
OECD FORD obor
10404 - Polymer science
Návaznosti výsledku
Projekt
—
Návaznosti
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Ostatní
Rok uplatnění
2023
Kód důvěrnosti údajů
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Údaje specifické pro druh výsledku
Název periodika
Molecules
ISSN
1420-3049
e-ISSN
1420-3049
Svazek periodika
28
Číslo periodika v rámci svazku
3
Stát vydavatele periodika
CH - Švýcarská konfederace
Počet stran výsledku
17
Strana od-do
1280
Kód UT WoS článku
000930079400001
EID výsledku v databázi Scopus
2-s2.0-85147894222