Cheminformatics Study on Structural and Bactericidal Activity of Latest Generation β-Lactams on Widespread Pathogens

Raman spectra of oxacillin (OXN), carbenicillin (CBC), and azlocillin (AZL) are reported for the first time together with their full assignment of the normal modes, as calculated using Density Functional Theory (DFT) methods with the B3LYP exchange-correlation functional coupled to the 6-31G(d) and 6-311+G(2d,p) basis sets. Molecular docking studies were performed on five penicillins, including OXN, CBC, and AZL. Subsequently, their chemical reactivity and correlated efficiency towards specific pathogenic strains were revealed by combining frontier molecular orbital (FMO) data with molecular electrostatic potential (MEP) surfaces. Their bactericidal activity was tested and confirmed on a couple of species, both Gram-positive and Gram-negative, by using the disk diffusion method. Additionally, a surface-enhanced Raman spectroscopy (SERS)—principal component analysis (PCA)-based resistogram of A. hydrophila is proposed as a clinically relevant insight resulting from the synergistic cheminformatics and vibrational study on CBC and AZL

Radiopharmaceuticals for PET and SPECT Imaging: A Literature Review over the Last Decade

Positron emission tomography (PET) uses radioactive tracers and enables the functional imaging of several metabolic processes, blood flow measurements, regional chemical composition, and/or chemical absorption. Depending on the targeted processes within the living organism, different tracers are used for various medical conditions, such as cancer, particular brain pathologies, cardiac events, and bone lesions, where the most commonly used tracers are radiolabeled with 18F (e.g., [18F]-FDG and NA [18F]). Oxygen-15 isotope is mostly involved in blood flow measurements, whereas a wide array of 11C-based compounds have also been developed for neuronal disorders according to the affected neuroreceptors, prostate cancer, and lung carcinomas. In contrast, the single-photon emission computed tomography (SPECT) technique uses gamma-emitting radioisotopes and can be used to diagnose strokes, seizures, bone illnesses, and infections by gauging the blood flow and radio distribution within tissues and organs. The radioisotopes typically used in SPECT imaging are iodine-123, technetium-99m, xenon-133, thallium-201, and indium-111. This systematic review article aims to clarify and disseminate the available scientific literature focused on PET/SPECT radiotracers and to provide an overview of the conducted research within the past decade, with an additional focus on the novel radiopharmaceuticals developed for medical imaging

A chiral electrochemical system based on l-cysteine modified gold nanoparticles for propranolol enantiodiscrimination: Electroanalysis and computational modelling

Enantioselective electrochemical sensors seem to hold the promise for a fast and easy alternative for the chiral probing of bioactive molecules. However, the underlying mechanism responsible for the chiral recognition is rarely known, and suitable investigational tools are dearly missed. Therefore, as a proof-ofconcept, our study is focused on investigating the interaction mechanism of the enantiomers of a chiral drug molecule, namely propranolol (PRNL) with the surface of bare and L-cysteine (L-Cys) modified gold nanoparticles employing various electrochemical techniques (differential pulse voltammetry and electrochemical impedance spectroscopy) and computational modeling (molecular dynamics simulations). If the strong surface adsorption of PRNL antipodes on bare gold nanoparticles may not be exploited for enantioselective recognition, upon the functionalization of the nanostructures with L-Cys, the almost two fold increase in the oxidation current is also accompanied by a cathodic shift (~40 mV) of the peak potential for the S( )-enantiomer. This peak potential shift seems to be the consequence of a favored orientation of the surface adsorbed S( )-enantiomer towards electron transfer and/or a weaker interaction with the chiral selector and thus a higher free energy of the transient diastereoisomeric complex, in comparison with its R(þ)-antipode. Computational modeling highlighted the H-bond donor and acceptor atoms of both the chiral selector (L-Cys) and adsorbates (PRNL enantiomers) responsible for the recorded enantioselective electrochemical signal. Correlations between the observed electrochemical signal and enantioselective molecular interactions occurring at the surface of the electrode may lead the way towards a more rational design of future chiral electrochemical sensing platforms

Dynamics of Bioactive Compounds during Spontaneous Fermentation of Paste Obtained from Capsicum ssp.—Stage towards a Product with Technological Application

Six cultivars of chili (Cherry, Bulgarian Chilli, Cayenne, Fatalii, Habanero, and Carolina Reaper) from two species (Capsicum annuum and Capsicum chinense) have been studied. Anaerobic, spontaneous fermentation of pure chili paste was conducted for 21 days at 20 °C. The unfermented (UCP) and fermented chili pastes (FCP) were both subjected to physicochemical and microbiological characterization consisting of capsaicinoid, ascorbic acid, short-chain organic acids, phenolic compounds, and simple sugars analysis. Cell viability for Lactic Acid Bacteria (LAB) and Leuconostoc was determined before and after fermentation. Results indicate that capsaicinoids are very stable compounds, as notable differences between unfermented and fermented samples could not be seen. Carolina Reaper and Fatalii cultivars were amongst the most pungent, whereas Cherry, Cayenne, and Bulgarian types were low to moderate in pungency. Average loss of total ascorbic acid was 19.01%. Total phenolic compounds ranged between 36.89–195.43 mg/100 g for the fresh fruits and 35.60–180.40 mg/100 g for the fermented product. Losses through fermentation were not significant (p < 0.05). Plate counts indicated low initial numbers for LAB in the fresh samples, values ranging between 50–3700 CFU/g (colony-forming units). After fermentation, day 21, concentration of LAB (3.8 × 106–6.2 × 108 CFU/g) was high in all samples. Fermented chilies paste with enhanced biochemical and bacterial properties might further be used in the technology of vegetable (brining) or meat (curing) products, processes that generally involve the fermenting activity of different microorganisms, especially (LAB). Thus, the purpose of this research was the investigation of biochemical and microbial transformations that naturally occur in fermented chilies with a future perspective towards technological applications in cured meat products

Dynamics of Bioactive Compounds during Spontaneous Fermentation of Paste Obtained from <i>Capsicum</i> ssp.—Stage towards a Product with Technological Application

Six cultivars of chili (Cherry, Bulgarian Chilli, Cayenne, Fatalii, Habanero, and Carolina Reaper) from two species (Capsicum annuum and Capsicum chinense) have been studied. Anaerobic, spontaneous fermentation of pure chili paste was conducted for 21 days at 20 °C. The unfermented (UCP) and fermented chili pastes (FCP) were both subjected to physicochemical and microbiological characterization consisting of capsaicinoid, ascorbic acid, short-chain organic acids, phenolic compounds, and simple sugars analysis. Cell viability for Lactic Acid Bacteria (LAB) and Leuconostoc was determined before and after fermentation. Results indicate that capsaicinoids are very stable compounds, as notable differences between unfermented and fermented samples could not be seen. Carolina Reaper and Fatalii cultivars were amongst the most pungent, whereas Cherry, Cayenne, and Bulgarian types were low to moderate in pungency. Average loss of total ascorbic acid was 19.01%. Total phenolic compounds ranged between 36.89–195.43 mg/100 g for the fresh fruits and 35.60–180.40 mg/100 g for the fermented product. Losses through fermentation were not significant (p 6–6.2 × 108 CFU/g) was high in all samples. Fermented chilies paste with enhanced biochemical and bacterial properties might further be used in the technology of vegetable (brining) or meat (curing) products, processes that generally involve the fermenting activity of different microorganisms, especially (LAB). Thus, the purpose of this research was the investigation of biochemical and microbial transformations that naturally occur in fermented chilies with a future perspective towards technological applications in cured meat products

Detection and Characterization of Nodularin by Using Label-Free Surface-Enhanced Spectroscopic Techniques

Nodularin (NOD) is a potent toxin produced by Nodularia spumigena cyanobacteria. Usually, NOD co-exists with other microcystins in environmental waters, a class of cyanotoxins secreted by certain cyanobacteria species, which makes identification difficult in the case of mixed toxins. Herein we report a complete theoretical DFT-vibrational Raman characterization of NOD along with the experimental drop-coating deposition Raman (DCDR) technique. In addition, we used the vibrational characterization to probe SERS analysis of NOD using colloidal silver nanoparticles (AgNPs), commercial nanopatterned substrates with periodic inverted pyramids (KlariteTM substrate), hydrophobic Tienta&reg; SpecTrimTM slides, and in-house fabricated periodic nanotrenches by nanoimprint lithography (NIL). The 532 nm excitation source provided more well-defined bands even at LOD levels, as well as the best performance in terms of SERS intensity. This was reflected by the results obtained with the KlariteTM substrate and the silver-based colloidal system, which were the most promising detection approaches, providing the lowest limits of detection. A detection limit of 8.4 &times; 10&minus;8 M was achieved for NOD in solution by using AgNPs. Theoretical computation of the complex vibrational modes of NOD was used for the first time to unambiguously assign all the specific vibrational Raman bands

Metabolic Signatures: Pioneering the Frontier of Rectal Cancer Diagnosis and Response to Neoadjuvant Treatment with Biomarkers—A Systematic Review

Colorectal cancer (CRC) is one of the most aggressive, heterogenous, and fatal types of human cancer for which screening, and more effective therapeutic drugs are urgently needed. Early-stage detection and treatment greatly improve the 5-year survival rate. In the era of targeted therapies for all types of cancer, a complete metabolomic profile is mandatory before neoadjuvant therapy to assign the correct drugs and check the response to the treatment given. The aim of this study is to discover specific metabolic biomarkers or a sequence of metabolomic indicators that possess precise diagnostic capabilities in predicting the efficacy of neoadjuvant therapy. After searching the keywords, a total of 108 articles were identified during a timeframe of 10 years (2013–2023). Within this set, one article was excluded due to the use of non-English language. Six scientific papers were qualified for this investigation after eliminating all duplicates, publications not referring to the subject matter, open access restriction papers, and those not applicable to humans. Biomolecular analysis found a correlation between metabolomic analysis of colorectal cancer samples and poor progression-free survival rates. Biomarkers are instrumental in predicting a patient’s response to specific treatments, guiding the selection of targeted therapies, and indicating resistance to certain drugs

Freeze-Dried Powder of Fermented Chili Paste—New Approach to Cured Salami Production

Fermented chili powders were obtained through the freeze-drying of fermented chili pastes and used as a condiment, acidifier, antioxidant, colorant, and microbial starter carrier in fermented salami production. Fermented chili powders were examined regarding carbohydrates, organic acids, vitamin C, phenolic compounds, carotenoids, and aroma profile. High concentrations of lactic (10.57–12.20%) and acetic acids (3.39–4.10%) were recorded. Vitamin C content was identified in the range of 398–1107 mg/100 g, with maximum values for C. annuum cv. Cayenne chili powder. Phenolic compounds showed values between 302–771 mg/100 g. Total carotenoid content was identified between 544–2462 µg/g, with high concentrations of capsanthin esters. Aroma profile analysis evidenced specific compounds (1-hexanol, 2-hexanol, hexenal, E-2-hexenal) with sensory importance and a more complex spectrum for Capsicum chinense cultivar. Plant-specific lactic acid bacteria showed dominance both in fermented chili paste, chili powder, and salami. Lactic and acetic acids from the fermented chili powder reduced the pH of the filling immediately, having a stabilizing effect on the meat. Nor molds or pathogens were identified in outer limits. Based on these results, fermented chili powders could be used as starter carriers in the production of fermented meat products for exceptional sensory properties and food safety management

Microbiological, Health and Comfort Aspects of Indoor Air Quality in a Romanian Historical Wooden Church

Monitoring the indoor microclimate in old buildings of cultural heritage and significance is a practice of great importance because of the importance of their identity for local communities and national consciousness. Most aged heritage buildings, especially those made of wood, develop an indoor microclimate conducive to the development of microorganisms. This study aims to analyze one wooden church dating back to the 1710s in Romania from the microclimatic perspective, i.e., temperature and relative humidity and the fungal load of the air and surfaces. One further aim was to determine if the internal microclimate of the monument is favorable for the health of parishioners and visitors, as well as for the integrity of the church itself. The research methodology involved monitoring of the microclimate for a period of nine weeks (November 2020–January 2021) and evaluating the fungal load in indoor air as well as on the surfaces. The results show a very high contamination of air and surfaces (&gt;2000 CFU/m3). In terms of fungal contamination, Aspergillus spp. (two different species), Alternaria spp., Cladosporium spp., Mucor spp., Penicillium spp. (two different species) and Trichopyton spp. were the genera of fungi identified in the indoor wooden church air and Aspergillus spp., Cladosporium spp., Penicillium spp. (two different species) and Botrytis spp. on the surfaces (church walls and iconostasis). The results obtained reveal that the internal microclimate not only imposes a potential risk factor for the parishioners and visitors, but also for the preservation of the wooden church as a historical monument, which is facing a crisis of biodeterioration of its artwork

Immunomodulatory Effect of Novel Electrospun Nanofibers Loaded with Doxycycline as an Adjuvant Treatment in Periodontitis

The immunomodulatory effect of a novel biomaterial obtained through electrospinning, based on polylactic acid (PLA) and nano-hydroxyapatite (nano-HAP), loaded with doxycycline (doxy) was evaluated in an animal model. The treatment capabilities as a local non-surgical treatment of periodontitis was investigated on the lower incisors of Wistar rats, after the induction of localized periodontitis using the ligature technique. Following the induction of the disease, the non-surgical treatment of scaling and root planing was applied, in conjunction with the application of the new material. The results of the treatment were evaluated clinically, using the tooth mobility and gingival index scores, as well as histologically. The salivary concentrations of matrix metalloproteinase 8 (MMP-8) and plasmatic concentrations of interleukin 1 (IL-1), interleukin 6 (IL-6) and tumor necrosis factor alpha (TNF-α) were also monitored. Two weeks after the ligature application, the periodontal disease was successfully induced in rats. The application of the novel biomaterial obtained through electrospinning was proven to be more effective in improving the clinical parameters, while decreasing the salivary MMP-8 and plasmatic IL-1 and TNF-α concentrations, compared to the simple scaling and root planing. Thus, the novel electrospun biomaterial could be a strong candidate as an adjuvant to the non-surgical periodontal therapy