Characterizations and molecular dynamic simulations of broad biologically active arylidene and Quinoxaline cellulose derivatives

Abstract In the current study, oxidized cellulose onto cellulose tricarboxylate (CTC) using 2,2,6,6 tetramethylpiperidine-1-oxyl (TEMPO) and periodate-chlorite oxidation. The ethyl-3-(4-chlorophenyl)-2-cyanoacrylate (W) and 2-chloro3-hydarzinoquinoxaline (R) were formulated into CTC and coded, CTC/W and CTC/R, respectively, that were utilized as ligands in the design synthesis of novel nanocomposites. The prepared nanocomposites were characterized using Fourier-transformed infrared spectroscopy (FTIR), scanning electron microscopy (SEM), and transmission electron microscopy (TEM). Molecular docking and Molecular dynamic (MD) simulations that supported the antimicrobial and cytotoxicity assays were carried out. Physicochemical analysis and topographic studies have affirmed the formulation of nanocomposites. The antimicrobial tests revealed a significant.CTC exhibited more potent activity than CTC/W, indicating its potential as an effective antimicrobial agent. The cytotoxicity test against BJ1 normal cells showed a low effect toward nanocomposites at a 100 µg/mL concentration. A molecular dynamics simulation study of the most active CTC/R and CTC/W was performed to calculate binding free energies using molecular mechanics-generalized born surface area (MM/GBSA). Furthermore, the computational studies revealed that CTC/W showed a high affinity toward the active site of E. coli beta-Ketoacyl-acyl carrier protein synthase III Ec FabH, which provides a strong platform for new structure-based design efforts.