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Synthesis, characterization, DFT, biological activities and molecular docking analysis of Schiff base ligand and its transition metal complexes Todarwal, Minakshee Abhijit Tadavi, Samina Karimkha Sancheti, Rakesh Suresh Bendre, Ratnamala Subhash DFT Molecular docking Biological activities Plasmodium falciparum Transition metal complexes Salen type Schiff base ligand In this study, we synthesized a tetradentate Salen type Schiff base ligand (H2L = 6,6'-(((4-chloro-1,2-phenylene)bis(azanylylidene))bis(methanylylidene)) bis(2-isopropyl-5-methyl-phenol)) containing N2O2 donor atoms and its analogous transition metal complexes, namely CoL, NiL, CuL, and ZnL. The ligand was prepared through the condensation reaction of 3-isopropyl-6-methylsalicyaldehyde and 4-chloro-1,2-phenylene diamine. Various spectroscopic methods viz. FT-IR, UV-Vis, 1H- and 13C-NMR, ESI-MS, and elemental analysis were utilized to elucidate the synthesized compounds. The free ligand coordinates with the metal ions in 1:1 molar ratio. The bactericidal investigations of the compounds were performed against S. aureus, S. pyogenes, E. coli, and P. aeruginosa. Antimalarial, anti-inflammatory and antioxidant activities were also studied. The DFT study was performed to optimize the geometry and evaluate the chemical reactivity parameters. The molecular docking investigation was performed to evaluate the binding interactions and binding energy of the synthesized compounds against cysteine protease SpeB and lactate dehydrogenase receptor proteins. This investigation established a good correlation between theoretical and practical outcomes. Atlanta Publishing House LLC 2024-06-30 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion application/pdf https://www.eurjchem.com/index.php/eurjchem/article/view/2543 10.5155/eurjchem.15.2.128-142.2543 European Journal of Chemistry; Vol. 15 No. 2 (2024): June 2024; 128-142 2153-2257 2153-2249 eng https://www.eurjchem.com/index.php/eurjchem/article/view/2543/2788 Copyright (c) 2024 Minakshee Abhijit Todarwal, Samina Karimkha Tadavi, Rakesh Suresh Sancheti, Ratnamala Subhash Bendre https://creativecommons.org/licenses/by-nc/4.0