An efficient One-pot three-component synthesis, Molecular docking, ADME and DFT predictions of new series Thiazolidin-4-one derivatives bearing a Sulfonamide moiety as potential Antimicrobial and Antioxidant agents
Hassan, S., Abdullah, M., Aziz, D. (2022). An efficient One-pot three-component synthesis, Molecular docking, ADME and DFT predictions of new series Thiazolidin-4-one derivatives bearing a Sulfonamide moiety as potential Antimicrobial and Antioxidant agents. EKB Journal Management System, 65(8), 133-146. doi: 10.21608/ejchem.2022.104381.4819
Sangar Ali Hassan; Media Noori Abdullah; Dara Muhammed Aziz. "An efficient One-pot three-component synthesis, Molecular docking, ADME and DFT predictions of new series Thiazolidin-4-one derivatives bearing a Sulfonamide moiety as potential Antimicrobial and Antioxidant agents". EKB Journal Management System, 65, 8, 2022, 133-146. doi: 10.21608/ejchem.2022.104381.4819
Hassan, S., Abdullah, M., Aziz, D. (2022). 'An efficient One-pot three-component synthesis, Molecular docking, ADME and DFT predictions of new series Thiazolidin-4-one derivatives bearing a Sulfonamide moiety as potential Antimicrobial and Antioxidant agents', EKB Journal Management System, 65(8), pp. 133-146. doi: 10.21608/ejchem.2022.104381.4819
Hassan, S., Abdullah, M., Aziz, D. An efficient One-pot three-component synthesis, Molecular docking, ADME and DFT predictions of new series Thiazolidin-4-one derivatives bearing a Sulfonamide moiety as potential Antimicrobial and Antioxidant agents. EKB Journal Management System, 2022; 65(8): 133-146. doi: 10.21608/ejchem.2022.104381.4819

An efficient One-pot three-component synthesis, Molecular docking, ADME and DFT predictions of new series Thiazolidin-4-one derivatives bearing a Sulfonamide moiety as potential Antimicrobial and Antioxidant agents

Egyptian Journal of Chemistry
Article 14, Volume 65, Issue 8, August 2022, Page 133-146  XML PDF (1.11 MB)
Document Type: Original Article
DOI: 10.21608/ejchem.2022.104381.4819
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Authors
Sangar Ali Hassan email orcid 1; Media Noori Abdullah2; Dara Muhammed Aziz* 1
1Department of Chemistry, College of Science, University of Raparin, Sulaymaniyah, Iraq.
2Department of Chemistry, College of Science, Salahaddin University-Erbil, Erbil, Iraq.
Abstract
As part of our endeavor to synthesize a new series of biologically effective heterocyclic hybrids, we present various methods for one-pot three-component synthesis. The thiazolidin-4-ones (4a-i) with sulfonamide bioactive moieties were synthesized in reasonable yields by reacting sulfadiazine (1) with various substituted benzaldehydes (2a-i) and mercaptoacetic acid (3). The spectral data all agreed on all titled compounds. Assessment of their in vitro antimicrobial activity was employed by a microdilution technique, the newly synthesized compounds screened significant growth suppression against resistant strains. All compounds exhibited acceptable DPPH Radical Scavenging Activity. To investigate possible binding mechanisms for the Staphylococcus aureus MurB protein (ID Code: 1HSK), in silico molecular docking was carried out. Furthermore, The Lipinski rule of five was observed in synthesized compounds with good ADME predictions. Lastly, the DFT/B3LYP principle and the 6-31 G (d, p) base set were used to compute HUMO, LUMO, MEP analysis, and quantum parameters.
Keywords
Keywords: Thiazolidin-4-ones; Antimicrobial; Antioxidant; Molecular docking; ADME and DFT prediction
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