Molecular Docking and Biological Activity of Pyridine and Thiosemicarbazide derived Schiff base Ligands

Molecular Docking and Biological Activity of Pyridine and Thiosemicarbazide derived Schiff base Ligands

Authors

  • Karuna Chourasia Research Scholar
  • Ritu Yadav
  • Himanshu Pandey

DOI:

https://doi.org/10.13171/mjc02309141705chourasia

Abstract

Two Schiff base ligands KL-3 and KL-4 were synthesized using thiosemicarbazide with pyridine-4-carboxaldehyde and para-nitrobenzaldehyde, respectively. Further, the complexation of our synthesized Schiff bases with Co (II), Ni (II), Cu (II), and Zn (II) ions was carried out successfully. Our synthesized compounds KL-3 and KL-4 act as deprotonated tridentate ligands. Physical, spectral, and analytical data characterized Schiff bases and their complexes. Schiff bases and their complexes were screened for antibacterial activity against strains such as Escherichia coli, Staphylococcus aureus, and Pseudomonas aeruginosa. The metal complexes were more potent in antibacterial activity against selected bacterial species than Schiff bases KL3 and KL4. Molecular docking studies of KL3 and KL4 were performed on protein chosen Penicillin-Binding Protein 6 (PBP6) from E. coli, Penicillin-Binding Protein 4 (PBP4) from S. aureus and Mycobacterium Tuberculosis Glutamine Synthetase protein (MTGS) from Mycobacterium Tuberculosis. Comparative analysis of docking scores with standard drugs showed good binding affinity in the active site of the selected protein. The molecular docking scores of the KL-3 and KL-4 Schiff bases confirm our in-vitro biological analysis results.

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Published

14-09-2023

Issue

Vol. 13 No. 3 (2023)

Section

Phytochemistry

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