Taner Erdoğan

Olaparib (OLA), a poly(ADP-ribose) polymerase (PARP) inhibitor, is an important targeted therapeutic agent for the treatment of BRCA-mutated cancers. The development of rapid, sensitive, and selective analytical methods for OLA determination in pharmaceutical, biological, and environmental matrices is therefore of considerable importance. In this study, dual-mode molecularly imprinted polymer (MIP)-based electrochemical sensing platforms were developed using electropolymerization (EP) and photopolymerization (PP) strategies for the selective determination of OLA. The sensing platforms were fabricated by optimizing polymer composition and preparation conditions to obtain high-affinity recognition sites for OLA. The developed sensors were comprehensively characterized using cyclic voltammetry (CV), electrochemical impedance spectroscopy (EIS), Fourier-transform infrared spectroscopy (FTIR), and scanning electron microscopy (SEM) to investigate their electrochemical properties, surface morphology, and polymer formation. Differential pulse voltammetry (DPV) was employed for quantitative OLA determination. Both sensing platforms exhibited favorable analytical performance, including broad linear dynamic ranges, low limits of detection and quantification, high imprinting factors, and good selectivity toward OLA. Their applicability was demonstrated in active pharmaceutical ingredient (API) samples, pharmaceutical dosage form, biological fluids, and environmental water and soil samples, providing satisfactory recoveries and low relative standard deviations. Comparative evaluation using the AGREE and AGREEMIP tools further supported the favorable green analytical characteristics of the developed platforms. Overall, the proposed MIP-based electrochemical sensing strategy provides a rapid, cost-effective, and selective approach for OLA determination and offers potential applications in pharmaceutical quality control, therapeutic drug monitoring, and environmental analysis.

A new compound featuring a privileged acrylamide scaffold, (E)‐N‐(3‐cyanothiophen‐2‐yl)‐3‐(2‐nitrophenyl)‐N‐((E)‐3‐(2‐nitrophenyl)acryloyl)acrylamide (CNNA‐acrylamide), was synthesized via the reaction of trans‐2‐nitrocinnamoyl chloride with 2‐aminothiophen‐3‐carbonitrile in the presence of triethylamine. The structure of the compound was elucidated using FT‐IR, ¹ H NMR, ^{1 3} C NMR, elemental analysis, and single‐crystal x‐ray diffraction (SC‐XRD). Crystallographic analysis revealed that non‐covalent interactions, particularly C─H⋯O contacts, contribute to the stabilization of the crystal packing. The computational investigation comprised density functional theory (DFT) calculations, molecular docking, molecular dynamics (MD) simulations, and binding free energy analyses. DFT studies included geometry optimization, frequency analysis, molecular electrostatic potential (MEP) mapping, and frontier molecular orbital (FMO) analysis. The inhibitory potential of CNNA‐acrylamide toward heat shock protein 90 (HSP90) was evaluated through molecular docking, followed by MD simulations and binding free energy calculations, and the results were compared with those of the reference inhibitors Geldanamycin and BIIB021. The results suggest that CNNA‐acrylamide exhibits binding behavior toward HSP90 comparable to that of the reference compounds.Finally, drug‐likeness and ADMET analyses were performed to assess the pharmacokinetic profile of the compound. The findings provide a basis for the rational design and further development of potential HSP90 inhibitors.

This research offered a novel approach for the development of a MIP-based electrochemical sensor aimed at enhancing the specific and sensitive detection of cefoperazone (CFP). In the construction of the proposed sensor, acrylamide was chosen as the functional monomer, and the polymerization process was executed through photopolymerization techniques. The electrochemical properties associated with each phase of the MIP preparation were validated through cyclic voltammetry and electrochemical impedance spectroscopy techniques. Furthermore, the morphological assessments of the fabricated sensor were executed via scanning electron microscopy and attenuated total reflectance-Fourier transform infrared spectroscopy. The limits of detection and quantification for CFP analysis utilizing PP-MIP(CFP)/GCE in standard solution were determined to be 2.65 × 10-13 M and 8.84 × 10-13 M, respectively, with the use of the differential pulse voltammetry method. The recovery values observed were satisfactory, ranging between 98.20% and 102.55% across various samples, including pharmaceutical formulations, human serum, tap water, and soil. Furthermore, the environmental sustainability of the proposed methodology was assessed utilizing BAGI, AGREEprep, AGREE, and AGREEMIP metrics, which confirmed a strong adherence to the principles of green analytical chemistry. These findings illustrate that the MIP-based electrochemical sensors proposed offer a straightforward, sensitive, and eco-friendly platform for the determination of CFP in complex matrices. Density Functional Theory calculations were carried out to investigate template-monomer interactions and to identify the optimal template:monomer ratio for the MIP-based sensor. The computational analysis indicated that the complex with the 1:2 template to monomer ratio exhibited reasonable binding characteristics, in agreement with experimental observations.

Tenoxicam (TNX) is a widely used non-steroidal anti-inflammatory drug, and its determination in pharmaceutical, biological, and environmental samples requires sensitive and selective analytical methods. In this study, two molecularly imprinted polymer (MIP)-based electrochemical sensors were developed for the trace-level detection of TNX. The imprinted polymer films were fabricated directly on glassy carbon electrodes (GCEs) using two different polymerization strategies: electropolymerization (EP-TNX@MIP/GCE) and photopolymerization (PP-TNX@MIP/GCE). The sensors were characterized using scanning electron microscopy (SEM), ATR-FTIR spectroscopy, cyclic voltammetry (CV), and electrochemical impedance spectroscopy (EIS), confirming the successful formation of selective recognition sites. Under optimized conditions, differential pulse voltammetry (DPV) measurements showed a linear detection range of 1 × 10⁻¹² – 1 × 10⁻¹¹ M for both sensors. The limits of detection were 5.65 × 10⁻¹³ M for EP-TNX@MIP/GCE and 7.68 × 10⁻¹³ M for PP-TNX@MIP/GCE. The developed sensors demonstrated high selectivity for TNX relative to structurally related drugs. They exhibited satisfactory recovery values ranging from 95.18% to 103.17% in pharmaceutical formulations, human serum, tap water, and soil samples. In addition, the environmental sustainability of the proposed method was evaluated using BAGI, AGREE, and AGREEMIP metrics, confirming good compliance with green analytical chemistry principles. These results demonstrate that the proposed MIP-based electrochemical sensors provide a simple, sensitive, and environmentally friendly platform for TNX determination in complex matrices.

The identification of novel inhibitors targeting Heat Shock Protein 90 (HSP90) remains a promising strategy in anticancer drug discovery. In this study, three natural compounds from Chamaecyparis obtusa var. formosanarecently, which have recently been introduced to the literature, were subjected to a comprehensive computational investigation, including Density Functional Theory (DFT) calculations, molecular docking studies, molecular dynamics (MD) simulations and binding free energy calculations. DFT calculations were employed to optimize molecular geometries and generate molecular electrostatic potential (MEP) maps. Molecular docking studies were then performed to evaluate the interaction profiles of the compounds with HSP90. After performing molecular docking studies, molecular dynamics (MD) simulations were conducted to assess the stability of the ligand-protein complexes and to determine the binding free energies using MM-PBSA (Molecular Mechanics Poisson-Boltzmann Surface Area) method. MD simulations corroborated the formation of stable ligand-receptor complexes, as all three compounds maintained structural stability throughout the simulation period. Remarkably, two of the investigated compounds exhibited a higher binding affinity than the reference molecule, BIIB021 suggesting enhanced inhibitory potential. These results highlight the potential of the studied natural compounds as promising HSP90 inhibitors and provide a solid foundation for future experimental validation and drug development efforts.