Quasi liquid Schiff bases from trans-2-hexenal and cytosine and l-leucine with potential antieczematic and antiarthritic activities: Synthesis, structure and quantum mechanical studies

Synthesis, characterization, and molecular modeling of phenylenediamine-phenylhydrazine-formaldehyde terpolymer (PPHF) as potent anti-inflammatory agent

“…A computer method called molecular docking is used to forecast the mechanism and affinities of a ligand's (a tiny molecule's) binding to a target protein [ [54] , [55] , [56] ]. This is achieved through series of procedures which include: protein preparation involving addition of polar hydrogen atoms, allocating charges, and eliminating any potential ligands like water molecules [ [57] , [58] , [59] , [60] ], improving the ligand structures so as to reduce its energy and guarantee its stability. Docking the ligand to the protein active site using the docking software which provides a wide range of orientation and conformation for the ligand in the binding site.…”

“…It can offer insights into the binding mechanism and aid in the optimization of the design of novel drug candidates with increased potency and selectivity, making it a useful tool in drug discovery and design [ 59 , 61 ]. Quantum mechanics computations alongside molecular dynamics simulations can be integrated with molecular docking to provide a more thorough knowledge of protein-ligand interactions and binding mechanisms [ 60, ]. Protein-ligand interactions in a variety of situations, such as enzyme inhibition, protein-protein interactions, and receptor-ligand interactions, can be studied using molecular docking [ 59 ].…”

In Vitro Evaluation and Bioinformatics Analysis of Schiff Bases Bearing Pyrazole Scaffold as Bioactive Agents: Antioxidant, Anti-Diabetic, Anti-Alzheimer, and Anti-Arthritic

“…The ferrocenyl-Schiff base 3 possesses antibacterial and antitumor activities [11]. Schiff base 4, which is derived from trans-2-hexenal with cytosine, is a template for anti-arthritic activity [12] (Figure 2). Furthermore, there are some drugs based on Schiff bases, such as nifuroxazide (an antibiotic for susceptible gastrointestinal infection treatment), thiacetazone (used for tuberculosis infection treatment), and dantrolene (a direct-acting skeletal muscle relaxant) [13].…”

Synthesis, spectral features, electronic structure studies, and molecular docking analysis of a Schiffbase (E)‐1‐(4‐chlorophenyl)‐N‐(nitrophenyl)methanimine from 4‐chloroaniline and 2‐nitrobenzaldehyde

“…[10] Schiff bases derived from 2nitrobenzaldehyde can be altered to manufacture chitosan which is a promising drug used to clot blood and had various biomedical and drug delivery applications. [11][12][13][14][15][16] Because of great significance in the chemistry of Schiff bases obtained from 4-chloroaniline and 2nitrobenzaldehyde, we are intended to inquire the synthesis of compound 4-chlorophenyl-2nitrobenzylidene amine and its characterization employing FTIR, 1 H NMR, and 13 C NMR both theoratically and experimentally. In adition, we scrutinize various photophysical properties with the support of DFT/B3LYP/cc-pVDZ techniques and other experimental techniques.…”

“…[ 10 ] Schiff bases derived from 2‐nitrobenzaldehyde can be altered to manufacture chitosan which is a promising drug used to clot blood and had various biomedical and drug delivery applications. [ 11–16 ]…”