SCIDAR - A Digital Archive of the University of Kragujevac

In this study, a new cadmium(II) complex with ammonium-iminodiacetatedithiocarbamate as ligand, (NH4)3idadtc, was synthesized. This ligand is interesting because of its polydentate nature and ability to form stable complexes with various transition metals. Through its five donor atoms (two sulfur atoms, two oxygen atoms, and one nitrogen atom), it can behave as a bidentate or tridentate ligand and form four- or five-membered chelate rings with metal ions. The sulfur atoms of the dithiocarbama...

Mechanochemistry is concerned with chemical transformations induced by mechanical means such as pressure, shear or friction. The main advantage of mechanochemistry is its focus on green chemistry, which is based on the pharmaceutical and chemical industry's need for cleaner, safer and more efficient transformations. The hallmark of mechanochemistry is the performance of chemical transformations by grinding or milling, without the need for large amounts of environmentally harmful solvents. In ...

Chronic diabetic wounds present a significant therapeutic challenge, characterized by ongoing inflammation, disrupted angiogenesis, and excessive remodeling of the extracellular matrix. Flavonoids from grape skins have shown encouraging anti-inflammatory and antioxidant effects; however, their moderate potency restricts their wider therapeutic application. In this research, we utilized a systematic design strategy to create and assess new apigenin derivatives that exhibit enhanced pharmacolog...

This study is a continuation of our previous work in which we examined the anticancer potential of a series of zingerone 2-thiohydantoin derivatives. Using molecular docking, we explored whether beta blocking is a possible mechanism of their anticancer action. Active and inactive derivatives were docked into the structure of the beta-2 adrenergic receptor and their preferred binding sites, binding affinities and interactions were compared and discussed. The results show a discernible differen...

The aim of this study is the in silico prediction and comprehensive analysis of the pharmacological profile of a mini series of angular triquinane type hydantoin compounds. The ADMET analysis estimates favorable absorption and distribution capabilities. Slow clearance is predicted, so they would have enough time to exhibit their activities. Toxicological assessments predicts the possibility of some toxic effects, so an experimental toxicological evaluation is needed for confirmation. These re...

Alzheimer’s disease is associated with reduced cholinergic neurotransmission, making the inhibition of acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) a crucial therapeutic approach. This study used molecular docking to assess two reference inhibitors and two natural flavonoids against both enzymes. The reference inhibitor donepezil showed strong selectivity for AChE, while luteolin demonstrated balanced binding affinity and notable stability with both enzymes. Apigenin exhibited...

A previously conducted experimental study demonstrated that the dinuclear Pt/Cu complex examined here can very effectively inhibit the growth and development of Enterococcus faecalis, a bacterium whose infections can lead to serious consequences and which is resistant to numerous antibiotics. The structure of the investigated complex consists of [Pt(DMEAImiPr)Cl2] on one side and [CuCl2(terpy)], connected by 4,4′-bipyridine as a bridging ligand. As the aforementioned study revealed that this ...

Statistical analysis of 6,859 intermolecular contacts in experimentally determined spatial structures of cytochromes P450 (CYPs) with ligands, stored in the Protein Data Bank (PDB), was performed. The most frequent types of contacts are hydrophobic interactions, hydrogen bonds, water bridges, and π-stacking interactions. Domain-specific analysis of the interaction types allowed identifying of interaction patterns, which are specific for bacterial and eukaryotic proteins. Among these patterns ...

Parkinson’s disease (PD) is a progressive neurodegenerative disorder linked to dopamine depletion. Inhibiting monoamine oxidase B (MAO-B) and catechol-O-methyltransferase (COMT), key enzymes in dopamine degradation, can enhance dopamine availability. This study explored the inhibitory potential of tetrahydrocannabinol (THC) derivatives, known for their antioxidant and neuroprotective properties. Using the CADMA-Chem strategy (Computer-Assisted Design of Multifunctional Antioxidants, which is ...