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-Reference-Cited by-同舟云学术

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

Published:2023-01-28 Issue:3 Volume:28 Page:1280
ISSN:1420-3049
Container-title:Molecules
language:en
Short-container-title:Molecules

Author:

El-Shamy I. E.¹,Hleli E.²,El-Hashash M. A.³,Kelnar I.²^ORCID,Abdel-Mohsen A. M.²⁴^ORCID

Affiliation:

1. Chemistry Department, Faculty of Science, Fayoum University, Fayoum 63514, Egypt

2. Institute of Macromolecular Chemistry, Czech Academy of Sciences, Heyrovského nám. 2, 16206 Prague, Czech Republic

3. Chemistry Department, Faculty of Science, Ain Shams University, Cairo 11221, Egypt

4. CEITEC, Brno University of Technology, Purkyňova 123, 61200 Brno, Czech Republic

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 (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.

Publisher

MDPI AG

Subject

Chemistry (miscellaneous),Analytical Chemistry,Organic Chemistry,Physical and Theoretical Chemistry,Molecular Medicine,Drug Discovery,Pharmaceutical Science

Link

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

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