Structure-based drug discovery and antimicrobial activity of ciprofloxacin-grafted Ugi adducts.

A new series of ciprofloxacin-derived Ugi adducts were rationally designed and synthesized. The synthesized molecules were explored for their potential antimicrobial activities against four pathogenic microorganisms. Among these derivatives, compound 7h with a 4-nitrophenyl substituent at R2 exhibited significant activity against two tested Gram-positive bacteria with a minimum inhibitory concentration value of 0.097 µg/mL while 7i bearing 4-chlorophenyl pendant demonstrated the best antimicrobial activities against Gram-negative bacteria. Furthermore, the analysis of the structure-activity relationships disclosed that types of substitutions differently affect the bacteria so the most potent derivative against Gram-negative infections was the least active one in Gram-positive microorganisms. Also, the molecular docking and molecular dynamic simulations were executed on 7i as the most potent Gram-negative anti-bacterial agent against ATP-binding sites of DNA gyrase B. Accordingly, our findings suggest that ciprofloxacin-based Ugi adducts are an interesting precursor for the design of potent antimicrobial agents.Communicated by Ramaswamy H. Sarma.

Magnetic graphene oxide-lignin nanobiocomposite: a novel, eco-friendly and stable nanostructure suitable for hyperthermia in cancer therapy.

In this research, a novel magnetic nanobiocomposite was designed and synthesized in a mild condition, and its potential in an alternating magnetic field was evaluated for hyperthermia applications. For this purpose, in the first step, graphene oxide was functionalized with a natural lignin polymer using epichlorohydrin as the cross-linking agent. In the second step, the designed magnetic graphene oxide-lignin nanobiocomposite was fabricated by the in situ preparation of magnetic Fe3O4 nanoparticles in the presence of graphene oxide functionalized with lignin. The resultant magnetic nanobiocomposite possessed certain main properties, including stability and homogeneity in aqueous solutions, making it suitable for hyperthermia applications. The chemical and structural properties of the synthesized magnetic graphene oxide-lignin composite were characterized using FT-IR, EDX, FE-SEM, TEM, TG and VSM analyses. The saturation magnetization value of this magnetic nanocomposite was recorded as 17.2 emu g-1. Further, the maximum specific absorption rate was determined to be 121.22 W g-1. Given these results, this newly fabricated magnetic nanobiocomposite may achieve considerable performance under the alternating magnetic field in fluid hyperthermia therapy.

Design and synthesis of a novel nanocomposite based on magnetic dopamine nanoparticles for purification of α-amylase from the bovine milk.

In this paper, a novel nanocomposite based on magnetic nanoparticles decorated by dopamine were reported. Three modified magnetic nanocomposites by dopamine were offered with different type of linkers. The mentioned magnetic nanocomposites were applied to separate α-amylase protein from fresh bovine milk. All of the magnetic nanocomposites were characterized and investigated by using Fourier-transform infrared spectroscopy, energy-dispersive X-ray spectroscopy, field-emission scanning microscope, X-ray diffraction pattern, and vibrating-sample magnetometer analyses. To investigate the purifying application, sodium dodecyl sulfate polyacrylamide gel electrophoresis, one-dimensional isoelectric focusing gel electrophoresis, and alpha-amylase activity assay were employed. With paying attention to factors such as yield of purification and concentration of separated protein by each of magnetic nanocomposite, it could be concluded that the length of linkers played an important role in α-amylase protein separation. According to the results, the best separation and purification of α-amylase protein with 49.83% recovery and 40.11-fold purification efficiency was related to longest length linker, 1,4-butanediol diglycidyl ether, because of considerable conjugation with nanocomposite. Also, docking calculation has shown that the binding energy is - 1.697 kcal/mol and ΔG = - 6.844 kcal/mol which result that the interaction process between dopamine and α-amylase protein is spontaneous.

Chitosan hydrogel/silk fibroin/Mg(OH)2 nanobiocomposite as a novel scaffold with antimicrobial activity and improved mechanical properties.

Herein, a novel nanobiocomposite scaffold based on modifying synthesized cross-linked terephthaloyl thiourea-chitosan hydrogel (CTT-CS hydrogel) substrate using the extracted silk fibroin (SF) biopolymer and prepared Mg(OH)2 nanoparticles was designed and synthesized. The biological capacity of this nanobiocomposite scaffold was evaluated by cell viability method, red blood cells hemolytic and anti-biofilm assays. According to the obtained results from 3 and 7 days, the cell viability of CTT-CS/SF/Mg(OH)2 nanobiocomposite scaffold was accompanied by a considerable increment from 62.5 to 89.6% respectively. Furthermore, its low hemolytic effect (4.5%), and as well, the high anti-biofilm activity and prevention of the P. aeruginosa biofilm formation confirmed its promising hemocompatibility and antibacterial activity. Apart from the cell viability, blood biocompatibility, and antibacterial activity of CTT-CS/SF/Mg(OH)2 nanobiocomposite scaffold, its structural features were characterized using spectral and analytical techniques (FT-IR, EDX, FE-SEM and TG). As well as, given the mechanical tests, it was indicated that the addition of SF and Mg(OH)2 nanoparticles to the CTT-CS hydrogel could improve its compressive strength from 65.42 to 649.56 kPa.