The search for new anticancer agents with improved efficacy and reduced toxicity has intensified interest in metal-based compounds. In this study, two novel palladium(II) complexes, synthesized from Schiff base ligands derived from 5-chloro-salicylaldehyde and p-hydroxybenzylamine or tyramine, were chemically characterized and biologically evaluated. Both complexes exhibited significant cytotoxic activity against the MCF-7 breast cancer cell line in a dose- and time-dependent manner, with Pd2 showing slightly higher potency. Morphological analysis of treated cells indicated that apoptosis is the predominant mechanism of cell death. To gain deeper insight into the potential mechanisms underlying the observed anticancer activity, several biologically relevant targets were investigated. Enzyme kinetics revealed that the complexes act as uncompetitive inhibitors of liver catalase, suggesting a possible role in the induction of oxidative stress. Fluorescence studies demonstrated that Pd2 interacts with CT-DNA through combined intercalative and minor groove binding modes and exhibits significant binding affinity toward human serum albumin, predominantly at Sudlow’s site I. Molecular docking analysis further supported favorable interactions with catalase, estrogen receptor α, and B-form DNA, providing structural insight into the experimentally observed biological effects. Overall, the study explores multiple potential mechanisms of anticancer action, underscoring the promising therapeutic potential of these palladium(II) complexes, while antitumor activity has been initially assessed using a MCF-7 cell line as a preliminary model.

A novel series of Schiff bases (3a–3k), incorporating tranexamic acid (TXA) and phenol-derived aldehydes via imine linkers, was synthesized and structurally characterized. The antimicrobial activity of the compounds was evaluated against a range of clinically and environmentally relevant bacterial and fungal strains. Among them, derivatives 3i and 3k, bearing bromine and chlorine substituents on the phenol ring, exhibited the most potent antimicrobial effects, particularly against Penicillium italicum and Proteus mirabilis (MIC as low as 0.014 mg/mL). To elucidate the underlying mechanism of action, in silico molecular docking studies were conducted, revealing strong binding affinities of 3i and 3k toward fungal sterol 14α-demethylase (CYP51B), with predicted binding energies surpassing those of the reference antifungal ketoconazole. Additionally, UV-Vis and fluorescence spectroscopy assays demonstrated good stability of compound 3k in PBS and its effective binding to human serum albumin (HSA), respectively. ADMET and ProTox-II predictions further supported the drug-likeness, low toxicity (Class 4), and favorable pharmacokinetic profile of compound 3k. Collectively, these findings highlight TXA–phenol imine derivatives as promising scaffolds for the development of next-generation antimicrobial agents, particularly targeting resistant fungal pathogens.

Background/Objectives: Palladium(II) complexes are promising anticancer agents with potential advantages over platinum drugs. This study aimed to synthesize and characterize three novel Pd(II) complexes (2a–c) with Schiff base ligands derived from salicylic acid and amine scaffolds, and to evaluate their antitumor activity against prostate cancer cells. Methods: The Pd(II) complexes were synthesized and structurally characterized. Cytotoxicity was tested on two human prostate cancer cell lines (PC-3, DU-145) and healthy fibroblasts (MRC-5). Apoptosis induction was assessed by flow cytometry focusing on Bcl-2 and caspase proteins. Molecular docking examined binding to androgen receptor (AR) and apoptotic regulators (CASP3, BCL2, BAX). DNA and human serum albumin (HSA) binding were also investigated. Results: All complexes showed significant cytotoxicity, with complex 2c outperforming cisplatin (IC50: 7.1 µM in DU-145; 8.6 µM in PC-3). Apoptosis was confirmed as the main cytotoxic mechanism involving Bcl-2 and caspase activation. Docking studies revealed complex 2c had the strongest binding affinity to AR and apoptotic proteins via hydrogen bonds, π–π stacking, and hydrophobic interactions. DNA and HSA binding supported their biological relevance. Conclusions: Complex 2c exhibits potent anticancer activity through apoptosis induction and dual targeting of AR and apoptotic pathways, making it a promising candidate for further anticancer drug development.

Herein we present the results of in silico determination of Drug-Likeness, Pharmacokinetic and other ADME properties of 2-(aminomethyl)cyclopropane-1,1-dicarboxylic acid as an example constrained γ-amino dicarboxylic acid. The results of in silico screening of drug-likeness, pharmacokinetic and other ADME (absorption, distribution, metabolism and elimination) properties of 2-(aminomethyl)cyclopropane-1,1-dicarboxylic acid have revealed that this compound is not able to cross the blood-brain barrier, but it shows good solubility and gastrointestinal absorption. The possible target screening has indicated the family C G protein-coupled receptors as the most probable physiological targets. More specifically, the 2-(aminomethyl)cyclopropane-1,1-dicarboxylic acid has the highest structural similarity with the known compounds that act on metabotropic glutamate receptor, excitatory amino acid transporter and betaine transporter. Taking all the above into consideration, it can be concluded that our investigated compound could be considered as a candidate molecule for further structural transformations that could enable better pharmacological performance and physiochemical properties.

Herein, we present the results of the study devoted to the exploration of BSA binding of 2-(aminomethyl)cyclopropane-1,1-dicarboxylic acid, as an example of constrained γ-amino dicarboxylic acid, and, taking into consideration that the effectiveness of a potential drug depends on its ability to bind to a protein carrier and in that way enable transfer through the blood stream. For the investigation of binding properties, we used the fluorescence emission titration of BSA with a synthesized compound. Considering that the BSA solution shows an intensive fluorescence emission around 360 nm, a decrease in emission intensity at λ = 366 nm with the addition of a solution of 2-(aminomethyl)cyclopropane-1,1-dicarboxylic acid indicated the binding of the tested compound. According to the results obtained, our compound binds to the BSA in a molar ratio 1:1 (n ≈ 1). The optimal values of binding constant Ka are between 104 and 106 M−1, which indicates to us that the Ka value of the tested compound is in the favorable range.