Chiral separation and spectroscopic characterization of mefloquine analogues.

Mefloquine, a widely used antimalarial agent, has spurred ongoing research into the development of derivatives with enhanced efficacy and reduced side effects. In this investigation, we synthesized two compounds containing N-allyl or N-tert-butylacetamid groups. A chiral liquid chromatography with polysaccharide chiral stationary phase was utilized to separate the enantiomers of both derivatives.

Raman spectroscopy in lung cancer diagnostics: Can an in vivo setup compete with ex vivo applications?

Lung carcinoma remains the leading cause of cancer death worldwide. The tactic to change this unfortunate rate may be a timely and rapid diagnostic, which may in many cases improve patient prognosis. In our study, we focus on the comparison of two novel methods of rapid lung carcinoma diagnostics, label-free in vivo and ex vivo Raman spectroscopy of the epithelial tissue, and assess their feasibility in clinical practice.

Efficacy of blood plasma spectroscopy for early liver cancer diagnostics in obese patients.

Introduction And Objectives: Hepatocellular carcinoma (HCC) represents one of the most common cancers worldwide. A considerable proportion of HCC is caused by cirrhosis related to metabolic dysfunction-associated steatohepatitis (MASH). Due to the increasing prevalence of metabolic syndrome, it is estimated that MASH-related HCC will become the most prevalent etiology of HCC.

Untargeted metabolomics of blood plasma samples of patients with hepatocellular carcinoma.

Hepatocellular carcinoma (HCC) is one of the leading causes of cancer-related deaths in the world. HCC is often diagnosed late because patients with early-stage cancer have no apparent symptoms. Therefore, it is desirable to find a reliable method for an early diagnosis based on the detection of metabolites - biomarkers, that can be detected in the early stages of the disease.

Automated classification pipeline for real-time in vivo examination of colorectal tissue using Raman spectroscopy.

Colorectal cancer is the third most common malignancy worldwide and one of the leading causes of death in oncological patients with its diagnosis typically involving confirmation by tissue biopsy. In vivo Raman spectroscopy, an experimental diagnostic method less invasive than a biopsy, has shown great potential to discriminate between normal and cancerous tissue. However, the complex and often manual processing of Raman spectra along with the absence of a suitable instant classifier are the main obstacles to its adoption in clinical practice.

Preparations of spherical nanoparticles of chiral alkaloid-based bridged silsesquioxanes and their use in heterogeneous catalysis of enantioselective reactions.

Two spherical nanoparticulate materials were prepared by base-catalyzed sol-gel hydrolysis/self-condensation of the bis- alkaloid-phthalazine-based bridged bis(triethoxysilanes). For the purpose of comparing the catalytic properties, two compact materials were also prepared from the same precursors using a fluoride-catalyzed sol-gel process. All materials were characterized by SEM, TEM, solid-state Si NMR and C NMR, TGA, and FTIR.

Synthesis and absolute configuration of cyclic synthetic cathinones derived from α-tetralone.

The emergence of new synthetic cathinones continues to be a matter of public health concern. In fact, already known products (drugs) are being rapidly replaced by new structurally related alternatives, whereby modifications in the basic cathinone structure are used by manufacturers to circumvent the legislation. On the other hand, some derivatives of synthetic cathinones represent important pharmaceuticals with antidepressant properties.

Comprehensive spectroscopic, metabolomic, and proteomic liquid biopsy in the diagnostics of hepatocellular carcinoma.

Liquid biopsy is a very topical issue in clinical diagnostics research nowadays. In this study, we explored and compared various analytical approaches to blood plasma analysis. Finally, we proposed a comprehensive procedure, which, thanks to the utilization of multiple analytical techniques, allowed the targeting of various biomolecules in blood plasma reflecting diverse biological processes underlying disease development.

Solid-state vibrational circular dichroism: Methodology and application for amphetamine derivatives.

Amphetamine derivatives are considered most seized substances worldwide. In this study, solid-state vibrational circular dichroism (VCD) measurements of enantiomerically pure substances were performed for spectroscopic discrimination between (S)- and (R)-enantiomers. First, we have developed a universal experimental approach to obtain reliable and reproducible solid-state VCD spectra.

Raman spectroscopy and Raman optical activity of blood plasma for differential diagnosis of gastrointestinal cancers.

Improving the early diagnosis of gastrointestinal cancers is a crucial step in reducing their mortality. Given the non-specificity of the initial symptoms, the ability of any diagnostic method to differentiate between various types of gastrointestinal cancers also needs to be addressed. To detect disease-specific alterations in biomolecular structure and composition of the blood plasma, we have implemented an approach combining Raman spectroscopy and its conformation-sensitive polarized version, Raman optical activity, to analyze blood plasma samples of patients suffering from three different types of gastrointestinal cancer - hepatocellular, colorectal and pancreatic.

Comparative study of Raman spectroscopy techniques in blood plasma-based clinical diagnostics: A demonstration on Alzheimer's disease.

Nowadays, there are still many diseases with limited or no reliable methods of early diagnosis. A popular approach in clinical diagnostic research is Raman spectroscopy, as a relatively simple, cost-effective, and high-throughput method for searching for disease-specific alterations in the composition of blood plasma. However, the high variability of the experimental designs, targeted diseases, or statistical processing in the individual studies makes it challenging to compare and compile the results to critically assess the applicability of Raman spectroscopy in real clinical practice.

Vibrational and chiroptical analysis of blood plasma for hepatocellular carcinoma diagnostics.

More than one fifth of the world's population suffers from liver cirrhosis or other chronic liver diseases. Unfortunately, some of them will inevitably develop hepatocellular carcinoma (HCC), due to the vast majority of HCC cases arising against the background of liver cirrhosis. Despite this clearly identified high-risk group, the lack of early diagnostic options causes HCC mortality to approach its incidence.

Raman spectroscopy in the diagnostics of colon cancer.

Early detection and accurate diagnosis of colorectal carcinoma are crucial for successful treatment, yet current methods can be invasive and even inaccurate in some cases. In this work, we present a novel approach for tissue diagnostics of colorectal carcinoma using Raman spectroscopy. This almost non-invasive technique allows for fast and accurate detection of colorectal carcinoma and its precursors, adenomatous polyps, enabling timely intervention and improved patient outcomes.

Prediction of Pathologic Change Development in the Pancreas Associated with Diabetes Mellitus Assessed by NMR Metabolomics.

Nuclear magnetic resonance (NMR) metabolomics was used for identification of metabolic changes in pancreatic cancer (PC) blood plasma samples when compared to healthy controls or diabetes mellitus patients. An increased number of PC samples enabled a subdivision of the group according to individual PC stages and the construction of predictive models for finer classification of at-risk individuals recruited from patients with recently diagnosed diabetes mellitus. High-performance values of orthogonal partial least squares (OPLS) discriminant analysis were found for discrimination between individual PC stages and both control groups.

Conformational analysis of amphetamine and methamphetamine: a comprehensive approach by vibrational and chiroptical spectroscopy.

After cannabis, the most commonly used illicit substance worldwide is amphetamine and its derivatives, such as methamphetamine, with an ever-increasing number of synthetic modifications. Thus, fast and reliable methods are needed to identify them according to their spectral patterns and structures. Here, we have investigated the use of molecular spectroscopy methods to describe the 3D structures of these substances in a solution that models the physiological environment.

Indazole-derived synthetic cannabinoids: Absolute configuration determination and structure characterization by circular dichroism and DFT calculations.

An increasing number of products containing synthetic cannabinoids pose a growing crisis to public health worldwide. Recently, a rising number of cases of serious adverse health effects, intoxications, and death cases associated with synthetic cannabinoids were reported. The current study represents the comprehensive structural analysis of three new synthetic cannabinoids (AB-, ADB- and AMB-FUBINACA) in solution investigated by electronic and vibrational circular dichroism together with the conventional methods of infrared and ultraviolet absorption spectroscopy, all supported by the density functional theory (DFT) calculations.

Enantioseparation and a comprehensive spectroscopic analysis of novel synthetic cathinones laterally substituted with a trifluoromethyl group.

Recently, the number of structural modifications of synthetic cathinones has been growing making them the second largest group of new psychoactive substances in Europe. Although they are abused because of their various psychoactive effects, some compounds from this group also serve as pharmaceuticals. Since synthetic cathinones are chiral molecules with one chiral center, their biological, toxicological, and pharmacological properties may significantly differ according to their absolute configuration and enantiomeric excess.

4-Isobutylmethcathinone-A Novel Synthetic Cathinone with High In Vitro Cytotoxicity and Strong Receptor Binding Preference of Enantiomers.

New psychoactive substances and among them synthetic cathinones represent a significant threat to human health globally. However, within such a large pool of substances derived from a natural compound (()-cathinone), substances with important pharmaceutical uses can be identified, as already documented by bupropione. Therefore, this work aimed to find a synthetic pathway for a novel synthetic cathinone, namely 4-isobutylmethcathinone, and describe its spectroscopic properties and biological activity in vitro.

Comparison of genuine, generic and counterfeit Cialis tablets using vibrational spectroscopy and statistical methods.

The dubious online market in phosphodiesterase type 5 inhibitors is growing on a global scale. Counterfeit medical products can represent health issues for the user and cause medical mistrust. Within this work, genuine Cialis containing the active pharmaceutical ingredient (API) tadalafil, its generics available in the Czech Republic and the Cialis tablets from questionable online pharmacies were analysed.

Comparison of proteomic approaches used for the detection of potential biomarkers of Alzheimer's disease in blood plasma.

At present, Alzheimer's disease is detected mainly using psychological tests, which can only confirm the disease in its more advanced phases. Therefore, bioanalytical possibilities for detecting this disease earlier are being investigated. To date, the results of analyses, which focus mainly on the study of lipids and proteins either in cerebrospinal fluid or much less often in blood plasma, do not provide satisfactory results.

Early Detection of Pancreatic Cancer in Type 2 Diabetes Mellitus Patients Based on H NMR Metabolomics.

The association of pancreatic cancer with type 2 diabetes mellitus was investigated by H NMR metabolomic analysis of blood plasma. Concentration data of 58 metabolites enabled discrimination of pancreatic cancer (PC) patients from healthy controls (HC) and long-term type 2 diabetes mellitus (T2DM) patients. A panel of eight metabolites was proposed and successfully tested for group discrimination.

Novel spectroscopic biomarkers are applicable in non-invasive early detection and staging classification of colorectal cancer.

Colorectal cancer (CRC) remains a significant threat to human health because of the lack of awareness of physical examination or the limitations of an early diagnostic level. Despite the improving standard of modern medicine, mortality from CRC is still remarkably high and the prognosis remains poor in many cases because of disease detection at advanced clinical stages. Raman spectroscopy yields precise information, not only regarding the secondary structure of proteins but also regarding the discrimination between normal and malignant tissues.

Can X-Ray Powder Diffraction Be a Suitable Forensic Method for Illicit Drug Identification?

New psychoactive substances (NPSs) are associated with a significant number of intoxications. With the number of readily available forms of these drugs rising every year, there are even risks for the general public. Consequently, there is a high demand for methods sufficiently sensitive to detect NPSs in samples found at the crime scene.

Structure of heroin in a solution revealed by chiroptical spectroscopy.

In this work, the 3-D structure of the well-known opioid drug heroin in a solution was investigated. The goal was to provide a complete and detailed description of the stable conformers with their relative abundances. This knowledge is very important from the pharmaceutical and forensic point of view as it could help significantly with deeper understanding of heroin's metabolism and the development of antagonist medicines for the case of an overdose.

Blood-based molecular signature of Alzheimer's disease via spectroscopy and metabolomics.

Objectives: With over 35 million cases worldwide, Alzheimer's disease (AD) represents the main cause of dementia. The differentiation of AD from other types of dementia is challenging and its early diagnosis is complicated. The established biomarkers are not only based on the invasive collection of cerebrospinal fluid, but also lack sufficient sensitivity and specificity.