Publication detail

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

EL-SHAMY, I. HLELI, E. EL-HASHASH, M. KELNAR, I. ABDELLATIF, A.

Original Title

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

Type

journal article in Web of Science

Language

English

Original Abstract

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 (chi), chemical hardness (eta), and global softness (sigma) were calculated. Consequently, the attained results were compared with the experimental data of the biological activity of the studied structures.

Keywords

selenadiazole; thiadiazole; pyridazinone; antimicrobial activity; cytotoxicity; DFT calculations

Authors

EL-SHAMY, I.; HLELI, E.; EL-HASHASH, M.; KELNAR, I.; ABDELLATIF, A.

Released

28. 1. 2023

Publisher

MDPI

Location

BASEL

ISBN

1420-3049

Periodical

MOLECULES

Year of study

28

Number

3

State

Swiss Confederation

Pages from

1

Pages to

17

Pages count

17

URL

https://www.mdpi.com/1420-3049/28/3/1280

Full text in the Digital Library

http://hdl.handle.net/11012/213582

BibTex

@article{BUT183751,
  author="Ibrahim E. {El-Shamy} and Emna {Hleli} and Maher A. {El-Hashash} and Ivan {Kelnar} and Abdelmohsen Moustafa {Abdellatif}",
  title="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",
  journal="MOLECULES",
  year="2023",
  volume="28",
  number="3",
  pages="17",
  doi="10.3390/molecules28031280",
  issn="1420-3049",
  url="https://www.mdpi.com/1420-3049/28/3/1280"
}