Coumarin thiopropionic Acids: Syntheses, Characterization, and Comparison of Docking-DFT Studies on their Antimicrobial Activity

Authors

  • P. Palanisamy Department of Chemistry, Pioneer Kumaraswamy College, Nagercoil-629 003, Tamilnadu, India
  • R. Subramanian Centre for Scientific and Applied Research, PSN College of Engineering and Technology, Melathediyoor, Tirunelveli – 627 152, Tamilnadu, India
  • S. Sankari Department of Chemistry, Manonmaniam Sundaranar University, Tirunelveli-627 012, Tamilnadu, India
  • S. Kumaresan Department of Biotechnology, Manonmaniam Sundaranar University, Tirunelveli-627 012, Tamilnadu, India

Keywords:

Coumarin thiopropionic acids, antimicrobial, docking, and DFT studies

Abstract

Three coumarin thiopropionic acid (4, 7, and 10) derivatives have been synthesized from the key-intermediates 4-(chloromethyl)-6-methyl-2H-chromen-2-one (3), 4-(chloromethyl)-6-hydroxy-2H-chromen-2-one (6), and 4-(chloromethyl)-2H-benzo[g]chromen-2-one (9). These compounds have been characterized by IR, 1H-NMR, 13C-NMR, Mass, and CHN analysis. These are subjected to antimicrobial-, anticancer-, and DNA cleaving studies. The docking patterns for the above derivatives 4, 7, and 10 with 1FIQ protein have been studied. Compound 4 has a lower binding energy (-225.46 Kcal/mol) as compared to that of other derivatives (7 and 10). DFT calculations were performed using Gaussian 09 software. Compound 4 showed the highest antimicrobial activity. DFT and docking studies agreed well with the experimental antimicrobial activity.

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Published

2017-01-27

How to Cite

P. Palanisamy, R. Subramanian, S. Sankari, & S. Kumaresan. (2017). Coumarin thiopropionic Acids: Syntheses, Characterization, and Comparison of Docking-DFT Studies on their Antimicrobial Activity. World Journal of Pharmaceutical Sciences, 5(2), 96–103. Retrieved from https://wjpsonline.com/index.php/wjps/article/view/coumarin-thiopropionic-acids-syntheses-docking-dft-studies

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Section

Research Article