Metal Complexes of 1,2,4-Triazole Based Ligand: Synthesis, Structural Elucidation, DFT Calculations, Alpha-Amylase and Alpha-Glucosidase Inhibitory Activity Along with Molecular Docking Studies

An all-rounder aminoguanidine based ligand, its unusual anionic zinc(ii) and cadmium(ii) coordination complexes and their biological implications

“…Electronegativity, dipole moment, global hardness, global softness, and electrophilicity index are the global reactivity descriptors that help describe the overall stability and reactivity of a chemical system. 11 In vitro antitumor activity Cell viability and cytotoxicity assays are crucial to accept novel substances for drug screening in the pharmaceutical sector. 12,13 There are many techniques for determining cytotoxicity in various This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024 cell lines.…”

Synergistic Activity of Noble Trimetallic Nanofluids: Unveiling Unprecedented Antimicrobial Potential and Computational Insights

“…Molecular docking studies are particularly crucial in simulating and predicting whether a drug is suitable for a specific protein and how it behaves within the body, offering insights into binding energy and binding affinity between the drug and protein. − DFT calculations have become indispensable in medicinal chemistry, establishing connections between electronic and structural properties such as highest occupied molecular orbital (HOMO), lowest-unoccupied molecular orbital (LUMO), binding energy, and dipole moment . The MESP technique provides valuable information about chemical hardness, chemical softness, electronegativity, and electrophilicity of the drug .…”

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

“…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][5][6][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][9][10][11][12] Indeed, the architecture of a coordinated metal complex is intricately shaped by a confluence of factors, including the metal's coordination abilities, the flexibility of ligands, and the propensity for interactions between ligands and metal ions.…”

“…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] …”