Synthesis, characterization, biological and molecular docking assessment of computationally bioactive 1,3-thiazolidin-4-one derivatives bearing indole and bi-pyrimidine moieties

• Published in: Journal of the Iranian Chemical Society Vol. 18; no. 9; pp. 2397 - 2406
• Main Authors: Arshad, Mohammad, Khan, Mohd Shoeb, Nami, Shahab A. A.
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 01.09.2021; Springer Nature B.V
• Subjects: Analytical Chemistry; Antiinfectives and antibacterials; Biochemistry; Biocompatibility; Biological activity; Chemical synthesis; Chemistry; Chemistry and Materials Science; E coli; Inorganic Chemistry; Molecular docking; NMR; Nuclear magnetic resonance; Organic Chemistry; Original Paper; Physical Chemistry; Toxicity; Characterization; Biological screening; 1,3-thiazolidin-4-one; Synthesis; Molecular docking
• ISSN: 1735-207X; 1735-2428
• DOI: 10.1007/s13738-021-02200-4

1,3-Thiazolidin-4-one derivatives bearing indole and bi-pyrimidine nucleuses (1–12) was designed and analyzed computationally for bioactivity. The synthesized compounds were characterized using FTIR, NMR and Mass Spectroscopy. The compounds (1–12) were then assessed for antibacterial therapeutic effects against the microbes [S. aureus (ATCC-25923), S. epidermidis (ATCC-29887),E. coli (ATCC-25922), and P. mirabilis (ATCC-25933)] using disk diffusion methods. The percent viability of the cells was analyzed by MTT against HepG2 cells to observe the cytotoxicity. Additionally, the molecular docking was carried out for the compounds (1–12) against the receptor GlcN-6P to assess the extent of H-bonding and the binding affinities. Graphic abstract