Synthesis, Characterization, X-Ray Single-Crystal Structure, Potentiometric Measurements, Molecular Modeling, and Bioactivity Screening of Some Thiosemicarbazones

Author:

El-Sisi Abeer A.1,Ali Mohamed1,Ramdan Sohair F.2,AlTaweel Osama3,Abd El-Mageed Ahmed I. A.45,El-Sherif Ahmed A.1ORCID

Affiliation:

1. Department of Chemistry, Faculty of Science, Cairo University, Cairo, Egypt

2. Department of Zoology, Faculty of Science, Cairo University, Cairo, Egypt

3. Department of Forensic Medicine, Faculty of Veterinary, Cairo University, Cairo, Egypt

4. Chemistry Department, Faculty of Science, Galala University, Galala City, Suez 43711, Egypt

5. Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt

Abstract

A series of thiosemicarbazone (TSCN) compounds including ((E)-2-((E)-1-(2-(p-tolyl)hydrazono)propan-2-ylidene)hydrazine-1-carbothioamide (TSC1), (E)-N-ethyl-2-((E)-1-(2-(p-tolyl)hydrazono)propan-2-ylidene)hydrazine-1-carbothioamide (TSC2), and (E)-N-phenyl-2-((E)-1-(2-(p-tolyl)hydrazono)propan-2-ylidene)hydrazine-1-carbothioamide) (TSC3) were synthesized and fully characterized by diverse spectroscopies, such as X-ray single-crystal, infrared, mass, proton nuclear magnetic resonance, and ultraviolet-visible. Potentiometric measurements, molecular modeling, and biological and antitumor activity screening were studied. The thermodynamics and protonation constants of TSC1 as a representative of the synthesized TSCs were calculated and discussed. The solution speciation of different species was studied with pH. The molecular parameters of the optimized structures were calculated and discussed. The X-ray single crystals of TSC2 and TSC3 were established. Considering the antimicrobial activities and correlating structure-activity relationship of the synthesized compounds, the TSC1 molecule was considered a promising candidate as an antifungal agent against Candida albicans. Thus, it would be extremely helpful in the field of medicinal chemistry, particularly as an antimicrobial agent. The results are of significance to the chemistry of antimicrobial agents.

Publisher

Hindawi Limited

Subject

General Chemistry

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