Instigating the in vitro antidiabetic activity of new tridentate Schiff base ligand appended M(II) complexes: From synthesis, structural characterization, quantum computational calculations to molecular docking, and molecular dynamics simulation studies

Abstract

In search of novel medications that could be effective in preventing and treating diabetes, four new [Co(L)(H 2 O) 3 ] (2), [Ni(L)(H 2 O) 3 ] (3), [Cu(L)(H 2 O)] (4) and [Zn(L)(H 2 O)] (5) complexes were synthesized from 4-Chloro-2-(((3-mercapto-5-[pyridin-4-yl]-4H-1,2,4-triazol-4-yl)imino)methyl)phenol ligand (H 2 L),which is obtained by the condensation of 5-chlorosalicylaldehyde with 4-amino-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol in 1:1 ratio. The Fouriertransform infrared spectroscopy (FTIR), nuclear magnetic resonance (NMR)( 1 H and 13 C), elemental analyses, UV-visible, electron spin resonance (ESR), thermogravimetric analysis (TGA), scanning electron microscopy, energy dispersive X-ray analysis (EDAX), and X-ray diffraction (XRD) studies were used to successfully characterize the compounds. The ligand act in a tridentate manner and coordinates to the metal ions through N azomethine , O phenolic and S thiol functionalities. On the premise of their spectral and physico-analytical data; octahedral geometry for complex 2 and 3, while square planar and tetrahedral geometry for complex 4 and 5 was proposed. Theoretical calculations of the synthesized compounds have been performed by using density functional theory (DFT)/B3LYP method and parameters such as HOMO-LUMO energy values and MESP were calculated. In vitro examinations against α-amylase and α-glucosidase reveal promising results for the compounds. Nickel (II) complex(3) against α-amylase and zinc (II) complex (5) against α-glucosidase were found to be good inhibitors. Molecular docking experiments against the receptors 1BSI and 5ZCC were done to support the observation and considerable

Design, synthesis, crystal structure, photophysical behavior and aggregation-induced emission of a novel pyrene scaffold multifunctional Schiff base ligand: inhibition of digestive enzymes and docking studies

“…The result of this inhibition has been reported with an IC 50 value of 2.51 AE 0.02 mmol mL À1 . 60 Our present probe, PI, has been tested for trypsin, amylase, lipase, pepsin and cathepsin B. Our expounded result shows better inhibition.…”

Studies on the synthesis, spectroscopy, thermal properties, docking, and biology of new Schiff base and its mono‐ and binuclear complexes

“…13,14 The Schiff bases created from amines or diamines and 3-formylsalicylic acid were discovered to be good binucleating ligands. 15,16 It can act as a dibasic bidentate ligand or a monobasic bidentate ligand by using its hydroxyl and formyl groups (utilizing its carboxyl and hydroxyl groups). It acts also as a bridging (dibasic) hexadentate ligand.…”

Synthesis, XRD/HSA‐Interactions, QTAIM Analysis, Optical and Nonlinear Optical Responses Studies of Cu(II) Complex with the Schiff Base Ligand Derived from 5‐Bromosalicylaldehyde

“…Accordingly, systems integrating polydentate ligands assume a crucial role in the progression of coordination studies. Among the distinguished varieties of polydentate ligands, the Schiff base stands out prominently, commanding considerable interest among researchers for its adeptness in orchestrating coordination with metals through multiple binding sites [4–7] . In recent investigations, a multitude of reports have elucidated that these ligands and their corresponding complexes can find applications in various fields, such as medicinal chemistry, biological systems, luminescent materials, and catalysis [8–12] …”

“…Polydentate ligands find extensive application in the field of organometallic chemistry due to their remarkable capacity to establish multiple bonds with diverse metal ions. [1][2][3] Accordingly, systems integrating polydentate ligands assume a crucial role in the progression of coordination studies. Among the distinguished varieties of polydentate ligands, the Schiff base stands out prominently, commanding considerable interest among researchers for its adeptness in orchestrating coordination with metals through multiple binding sites.…”

“…Polydentate ligands find extensive application in the field of organometallic chemistry due to their remarkable capacity to establish multiple bonds with diverse metal ions [1–3] . Accordingly, systems integrating polydentate ligands assume a crucial role in the progression of coordination studies.…”