The nanoparticles of Cobalt ferrite are synthesized using polyethylene glycol as a solvent by the solvothermal method in a surfactant-free condition. Nanoparticles that were synthesized were determined by using various techniques such as Diffuse Reflection Spectroscopy (DRS), X-Ray Diffraction (XRD), Scanning Electron Microscope (SEM), and Energy Dispersive X-ray spectroscopy (EDAX). The Scanning electron microscope confirmed the range of spherical nanoparticles in the size of 20–33 nm. An excellent match was observed between the calculated particles size in the X-ray diffraction and electron microscopes results. Furthermore, their antimicrobial efficacy was determined by MIC, MBC, IC50 and disc diffusion method on Gram-negative (Pseudomonas aeruginosa and Escherichia coli) and Gram-positive (Staphylococcus aureus, Bacillus cereus) bacteria. The results indicated an acceptable bacteriostatic and bactericidal effects of this nanoparticles. Additionally, it was seen that by the increase in the concentration of nanoparticles, their antimicrobial property would increase. In recent years, antibacterial materials have found a special place to avoid the overuse of antibiotics. In this study, the antibacterial effects of CoFe2O4 nanoparticles on Staphylococcus aureus, Escherichia coli, Pseudomonas aeruginosa, and Bacillus cereus, were investigated due to their importance as human pathogens in nosocomial infection. In this study, the antibacterial effects of CoFe2O4 nanoparticles such as MIC, MBC, IC50, and disc diffusion method were examined. According to the results, CoFe2O4 nanoparticles exhibited potent antibacterial activity against the bacteria that were examined, especially Bacillus cereus. The MBC (Minimum Bactericidal Concentration) of CoFe2O4 nanoparticle on Escherichia coli, Staphylococcus aureus, Pseudomonas aeruginosa, Bacillus cereus was between 0.12-0.48 mg/ml and MIC (Minimum Inhibition Concentration) on these bacteria detected between 0.06-0.24 mg/ml. The least IC50 determined for Bacillus cereus with a concentration of 0.061 mg/ml. Pseudomonas aeruginosa and Bacillus cereus identified as the most resistant and sensitive bacteria in the disc diffusion method, respectively.

A new series of furo[2,3-b]indol-3a-ol derivatives was synthesized to investigate their potential as inhibitors of the Cyclin-dependent kinase 2 (CDK2) enzyme. CDK2 is a serine/threonine protein kinase belonging to a family of kinases involved in the control of the cell cycle. Based on results from clinical studies, it has been shown that overexpression of CDK2 may play a role in the development of cancer. In order to discover highly effective derivatives, a process of in silico screening was carried out. The obtained results revealed that compound 3f. had excellent binding energies. In this study, in silico screening was used to investigate protein–ligand interactions and assess the stability of the most favorable conformation. The methods utilized included molecular docking, density functional theory (DFT) calculations using the B3LYP/6-31++G(d,p) basis set in the gas phase, molecular dynamic (MD) simulation, as well as the evaluation of drug-likeness scores. The pharmacokinetic and drug-likeness properties of the novel furo[2,3-b]indol-3a-ol derivatives suggest that these compounds have the potential to be considered viable candidates for future development as anticancer drugs.

Introduction: Multiple sclerosis (MS) is an autoimmune and inflammatory disease that destroys the protective coating of central nervous system (CNS) nerve fibers and affects over 2.8 million people worldwide. Despite several studies on new therapeutic targets and lead compounds, MS disease has limited treatment options. This condition may be caused by a complicated interaction of environmental and genetic variables. Studies showed that MS-associated microglial cells’ increased MAPK^ERK activity may cause CNS inflammation and oligodendrocyte damage. Thus, screening for lead compounds that inhibit MAPK^ERK may protect brain cells and slow disease progression.Methods: The study aims to discover compounds that may inhibit MAPK^ERK as a novel approach for protecting the nervous system in managing MS. The study includes in silico methods, such as virtual screening, molecular docking, Density-functional theory (DFT) investigations (using the B3LYP/6–31++G(d,p) basis set in a gas phase environment), drug likeness scores, and molecular dynamic (MD) simulations.Results and Discussion:During the docking process with the MAPK^ERK protein, it was shown that the ligand L₁₂ receptor had the best binding affinity, with a docking score of -6.18 kcal/mol. To investigate the stability of the binding, a 100 ns MD simulation was performed on the complex formed by the MAPK^ERK protein and L₁₂. The receptor-ligand combination exhibited significant stability throughout the duration of the MD simulation. Additionally, the pharmacokinetic and drug-likeness properties of these ligands suggest that they have the potential to be considered viable candidates for future development in MS management.

Alzheimer’s disease (AD) is a degenerative neurological disorder that chronically and irreversibly affects memory, cognitive function, learning ability, and organizational skills. Numerous studies have demonstrated BACE1 as a critical therapeutic target for AD, emphasizing the need for specific inhibition of BACE1 to develop effective therapeutics. However, current BACE1 inhibitors have certain limitations. Therefore, the aim of this study was to identify potential novel candidates derived from natural products that can be utilized for the treatment of AD. To achieve this, 80,617 natural compounds from the ZINC database were subjected to virtual screening and subsequently filtered according to the rule of five (RO5), leading to the identification of 1,200 compounds. Subsequently, the 1,200 compounds underwent molecular docking studies against the BACE1 receptor, utilizing high-throughput virtual screening (HTVS), standard precision (SP), and extra precision (XP) techniques to identify high-affinity ligands. Of the 50 ligands that exhibited the highest G-Scores in HTVS, further analysis was conducted using SP docking and scoring methods. This analysis led to the identification of seven ligands with enhanced binding affinities, which were then subjected to additional screening via XP docking and scoring. Finally, the stability of the most promising ligand in relation to BACE1 was assessed through molecular dynamics (MD) simulations. The computational screening demonstrated that the docking energy values for seven ligands binding to target enzymes ranged between − 6.096 and − 7.626 kcal/mol. Among these, ligand 2 (L2) exhibited the best binding energy at -7.626 kcal/mol with BACE1. MD simulations further confirmed the stability of the BACE1-L2 complex, emphasizing the formation of a robust interaction between L2 and the target enzymes. Additionally, pharmacokinetic and drug-likeness evaluations indicated that L2 is non-carcinogenic and able to permeate the blood-brain barrier (BBB). The findings of this study will contribute to narrowing down the selection of candidates for subsequent in vitro and in vivo testing.

Synthesized quinazolin-12-one derivatives as PDK1 inhibitors.