Synthesis, biological assessment and molecular docking study of new sulfur-linked 1,2,4-triazole and 1,2,3-triazole hybrid derivatives as potential DNA gyrase inhibitors

Author:

El-Naggar Mohamed1,Hasan Kamrul1,Khanfar Monther12,Shehadi Ihsan A.1,El-Awady Raafat34,El-Dein Asmaa Negm5,Abdelmonsef Aboubakr H.6,Al-Qawasmeh Raed A.12

Affiliation:

1. Chemistry Department, Pure and Applied Chemistry Group, Faculty of Sciences , University of Sharjah , Sharjah 27272 , United Arab Emirates

2. Department of Chemistry, Faculty of Science , The University of Jordan , Amman , Jordan

3. Sharjah Institute for Medical Research , University of Sharjah , Sharjah , 27272 , United Arab Emirates

4. Department of Pharmacy Practice and Pharmacotherapeutics, College of Pharmacy , University of Sharjah , Sharjah , 27272 , United Arab Emirates

5. Chemistry of Natural and Microbial Products Department , National Research Centre , Cairo , A. R. Egypt

6. Chemistry Department, Faculty of Science , South Valley University , Qena 83523 , A. R. Egypt

Abstract

Abstract A series of new pyridine-1,2,4-triazole-tagged 1,2,3-triazole hybrid molecules were obtained. The new compounds were synthesized via click chemistry of 1,2,4-triazole-3-thiopropargyl compounds and various azides. All compounds were fully characterized through their spectroscopic analyses. Furthermore, cytotoxic activity was assessed by screening against three cancer cell lines including human colon carcinoma (HCT116), human cervix carcinoma (HeLa) and human breast adenocarcinoma (MCF7). In addition, antimicrobial assessment against one gram-positive (Staphylococcus aureus ATCC 29,213), two Gram-negative bacteria (Sarcina lutea and Escherichia coli ATCC 25,922) and one fungal (Candida albicans NRRL Y–477) microorganism‏.‏ Molecular docking studies of the synthesized compounds against DNA gyrase were used to identify their binding ability to the target enzyme. The best docked molecules unveiled binding affinities to the target ranging from −9.5 to −8.8 kcal mol−1. The adsorption, distribution, metabolic, excretion, and toxicity (ADME/Tox) and drug-likeness analyses of the best docked compounds were evaluated using in silico techniques. Based on in vitro and in silico findings, these pyridine-1,2,4-triazole-tagged 1,2,3-triazole hybrid molecules may be helpful in designing potential antimicrobial drug candidates.

Funder

The Deanship of Scientific Research‏,‏‎ ‎University of Sharjah

Publisher

Walter de Gruyter GmbH

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