Cover Image

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

Karuna Chourasia, Ritu Yadav, Himanshu Pandey


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.

Full Text:



-NE Borisova, MD. Reshetova, Y.A. Ustynyuk, Metal-Free Methods in the Synthesis of Macrocyclic Schiff Bases, Chem. Rev., 2007, 107 (1), 46–79.

-C. Jiang, Z. Song, L. Yu, S. Ye, H. He, Fluorescent Probes Based on Macrocyclic Hosts: Construction, Mechanism and Analytical Applications, TrAC Trends Anal. Chem., 2020, 133, 116086.

-A.J. Gallant, M.J. MacLachlan, Ion‐induced Tubular Assembly of Conjugated Schiff‐base Macrocycles, Angew. Chemie, 2003, 115 (43), 5465–5468.

-S. Tariq, P. Kamboj, M. Amir, Therapeutic Advancement of Benzothiazole Derivatives in the Last Decennial Period, Arch. Pharm., 2019 352 (1), 1800170.

- B. Vavaiya, S. Patel, V. Pansuriya, V. Marvaniya, P. Patel, Synthesis, Antitubercular Evaluation and Molecular Docking Studies of Nitrogen-Rich Piperazine-Pyrimidine-Pyrazole Hybrid Motifs, Curr. Chem. Lett., 2022, 11 (1), 95–104.

- P.A. Vigato, S. Tamburini, L. Bertolo, The Development of Compartmental Macrocyclic Schiff Bases and Related Polyamine Derivatives, Coord. Chem. Rev., 2007, 251 (11–12), 1311–1492.

- G. Yakalı, Examination of Aggregation-Induced Enhanced Emission in a Propeller-Shaped Chiral Non-Conjugated Blue Emitter from Restricted Intramolecular Rotation and J-Type Π π Stacking Interactions, Phys. Chem. Chem. Phys., 2021, 23 (19), 11388–11399.

-K. Amimoto, T. Kawato, Photochromism of Organic Compounds in the Crystal State J. Photochem. Photobiol. C Photochem. Rev., 2005, 6 (4), 207–226.

- A.B. Deshmukh, R. Sharma, P. Jain, P.K. Upadhyay, P.P. Timbadia, V. Kshirsagar, M.V. Bramhe, M.V. Sarode, L.G. Malik, R.K. Watile, Engineering and Technology (ET), Recent Advances in Science, Management, Engineering and Technology, 2015.

-AL Berhanu, I. Mohiuddin, A.K. Malik, J.S. Aulakh, V. Kumar, K.H. Kim, A Review of the Applications of Schiff Bases as Optical Chemical Sensors, TrAC Trends Anal. Chem., 2019, 116, 74–91.

-M.T. Ali, N. Blicharska, J.A. Shilpi, V. Seidel, Investigation of the Anti-TB Potential of Selected Propolis Constituents Using a Molecular Docking Approach, Sci. Rep., 2018, 8 (1), 1–8.



  • There are currently no refbacks.

Copyright (c) 2023 Mediterranean Journal of Chemistry