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Molecules
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Spectroscopic Investigations of Novel Pharmaceuticals
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Spectroscopic Investigations of Novel Pharmaceuticals

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Analytical Chemistry".

Deadline for manuscript submissions: closed (30 September 2022) | Viewed by 11896

Special Issue Editors

Dr. Angela Staicu

E-Mail Website
Guest Editor
Laser Department, National Institute for Laser, Plasma and Radiation Physics, 077125 Magurele, Ilfov, Romania
Interests: lasers; spectroscopic techniques for the investigation of pollutants and intermediate species formed in combustion processes; gas-phase laser spectroscopy of astrophysically relevant molecules; photophysics and photochemistry of compounds of interest in photodynamic therapy; nanocompounds for targeted drug delivery; lasing of microdroplets; spectroscopic techniques; steady-state absorption and excitation/emission fluorescence; FTIR; LIF; CRDS; Raman; LIBS; flash photolysis; time-resolved singlet oxygen phosphorescence
Special Issues, Collections and Topics in MDPI journals
Dr. Adriana Smarandache

E-Mail Website
Guest Editor
Laser Department, National Institute of Laser, Plasma, and Radiation Physics, 409 Atomistilor Str., 077125 Magurele, Romania
Interests: laser spectroscopy of complex molecular systems; laser applications in life sciences, including medical applications; optics and spectroscopy of micro-/nanodroplets; drug delivery systems; study of colloidal systems (drug compounds in colloidal formulations); microfluidics; optofluidics; optical techniques for detection/monitoring/removal of environmental pollutants
Special Issues, Collections and Topics in MDPI journals
Dr. Tatiana Tozar

E-Mail Website
Guest Editor
Laser Department, National Institute for Laser, Plasma and Radiation Physics, 077125 Magurele, Ilfov, Romania
Interests: steady-state and time-resolved laser-induced fluorescence; phosphorescence of singlet oxygen detection; antibacterial properties of laser-activated compounds; biological assay for the evaluation of antimicrobial activity; UV-Vis-NIR and FTIR spectroscopy; HPTLC densitometry
Dr. Andra Dinache

E-Mail Website
Guest Editor
Laser Department, National Institute for Laser, Plasma and Radiation Physics, 077125 Magurele, Ilfov, Romania
Interests: laser spectroscopy of complex molecular systems; spectroscopic analyses of biomolecules and colloids; biophysics; microfluidics; colloids and interfaces; microbiology (MIC, MBC, antimicrobial synergy tests) and laser applications in biomedical sciences
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Spectroscopy is a powerful tool in many fields, including pharmaceutics, biomedical sciences, environmental analysis, etc. Spectroscopic techniques have proved to be useful in drug discovery and in the analysis of novel pharmaceuticals. Techniques like FTIR spectroscopy, Raman spectroscopy, laser-induced fluorescence spectroscopy (LIF), NMR spectroscopy, UV-Vis-NIR absorption spectroscopy, and THz spectroscopy aid in the characterization of newly designed molecules by conventional chemical methods or help to identify modifications of known medicines exposed to optical radiation.

Spectroscopy may be employed for analytical studies of novel pharmaceuticals, as well as for the characterization of drug delivery systems (DDSs). Colloidal drug carrier systems (CDCSs) such as micellar solutions, as well as nanoparticle dispersions showing great promise as DDSs, can be successfully investigated by spectroscopic methods. Their very small dimensions lead to superior physical, optical, electrical, and biological properties, making them suitable for a wide range of applications. Laser spectroscopy methods (steady-state absorption and fluorescence spectroscopy, time-resolved phosphorescence spectroscopy) are useful in the detection of reactive oxygen species (ROS), in photodynamic therapy, or in antimicrobial phototherapy.

This Special Issue aims to gather spectroscopy studies in pharmaceutical and biomedical sciences, characterizing novel pharmaceuticals or drug delivery systems. Researchers are welcome to submit their studies on the following spectroscopic method applications (but not limited to these):

  1. Vibrational spectroscopy (FTIR, Raman spectroscopy);
  2. UV-Vis-NIR absorption spectroscopy;
  3. Flash photolysis and transient absorption spectroscopy;
  4. Steady-state and time-resolved fluorescence spectroscopy;
  5. Fluorescence resonance energy transfer (FRET);
  6. Time-resolved phosphorescence spectroscopy, ROS detection;
  7. Photoacoustic and THz spectroscopy;
  8. Liquid chromatography-mass spectrometry

Dr. Angela Staicu
Dr. Adriana Smarandache
Dr. Tatiana Tozar
Dr. Andra Dinache
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • UV-VIS-NIR, FTIR absorption spectroscopy
  • LIF spectroscopy
  • Raman spectroscopy
  • Pharmaceuticals
  • Drug delivery systems
  • Photodynamic therapy
  • Antimicrobial phototherapy

Published Papers (5 papers)

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Research

20 pages, 4061 KiB  
Article
Spectroscopic Investigations of Porphyrin-TiO2 Nanoparticles Complexes
by Andra Dinache, Simona Nistorescu, Tatiana Tozar, Adriana Smarandache, Mihai Boni, Petronela Prepelita and Angela Staicu
Molecules 2023, 28(1), 318; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules28010318 - 30 Dec 2022
Cited by 4 | Viewed by 1823
Abstract
This study presents the spectral characterization of TiO2 nanoparticles (NPs) functionalized with three porphyrin derivatives: 5,10,15,20-(Tetra-4-aminophenyl) porphyrin (TAPP), 5,10,15,20-(Tetra-4-methoxyphenyl) porphyrin (TMPP), and 5,10,15,20-(Tetra-4-carboxyphenyl) porphyrin (TCPP). UV-Vis absorption and Fourier transform infrared spectroscopy–attenuated total reflection (FTIR-ATR) spectroscopic studies of these porphyrins and their [...] Read more.
This study presents the spectral characterization of TiO2 nanoparticles (NPs) functionalized with three porphyrin derivatives: 5,10,15,20-(Tetra-4-aminophenyl) porphyrin (TAPP), 5,10,15,20-(Tetra-4-methoxyphenyl) porphyrin (TMPP), and 5,10,15,20-(Tetra-4-carboxyphenyl) porphyrin (TCPP). UV-Vis absorption and Fourier transform infrared spectroscopy–attenuated total reflection (FTIR-ATR) spectroscopic studies of these porphyrins and their complexes with TiO2 NPs were performed. In addition, the efficiency of singlet oxygen generation, the key species in photodynamic therapy, was investigated. UV-Vis absorption spectra of the NPs complexes showed the characteristic bands of porphyrins. These allowed us to determine the loaded porphyrins on TiO2 NPs functionalized with porphyrins. FTIR-ATR revealed the formation of porphyrin-TiO2 complexes, suggesting that porphyrin adsorption on TiO2 may involve the pyrroles in the porphyrin ring, or the radicals of the porphyrin derivative. The quantum yield for singlet oxygen generation by the studied porphyrin complexes with TiO2 was higher compared to bare porphyrins for TAPP and TMPP, while for the TCPP-TiO2 NPs complex, a decrease was observed, but still maintained a good efficiency. The TiO2 NPs conjugates can be promising candidates to be tested in photodynamic therapy in vitro assays. Full article
(This article belongs to the Special Issue Spectroscopic Investigations of Novel Pharmaceuticals)
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13 pages, 7227 KiB  
Article
Rapid Detection of Recurrent Non-Muscle Invasive Bladder Cancer in Urine Using ATR-FTIR Technology
by Abdullah I. El-Falouji, Dalia M. Sabri, Naira M. Lotfi, Doaa M. Medany, Samar A. Mohamed, Mai Alaa-eldin, Amr Mounir Selim, Asmaa A. El Leithy, Haitham Kalil, Ahmed El-Tobgy and Ahmed Mohamed
Molecules 2022, 27(24), 8890; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules27248890 - 14 Dec 2022
Cited by 3 | Viewed by 1352
Abstract
Non-muscle Invasive Bladder Cancer (NMIBC) accounts for 80% of all bladder cancers. Although it is mostly low-grade tumors, its high recurrence rate necessitates three-times-monthly follow-ups and cystoscopy examinations to detect and prevent its progression. A rapid liquid biopsy-based assay is needed to improve [...] Read more.
Non-muscle Invasive Bladder Cancer (NMIBC) accounts for 80% of all bladder cancers. Although it is mostly low-grade tumors, its high recurrence rate necessitates three-times-monthly follow-ups and cystoscopy examinations to detect and prevent its progression. A rapid liquid biopsy-based assay is needed to improve detection and reduce complications from invasive cystoscopy. Here, we present a rapid spectroscopic method to detect the recurrence of NMIBC in urine. Urine samples from previously-diagnosed NMIBC patients (n = 62) were collected during their follow-up visits before cystoscopy examination. Cystoscopy results were recorded (41 cancer-free and 21 recurrence) and attenuated total refraction Fourier transform infrared (ATR-FTIR) spectra were acquired from urine samples using direct application. Spectral processing and normalization were optimized using parameter grid searching. We assessed their technical variability through multivariate analysis and principal component analysis (PCA). We assessed 35 machine learning models on a training set (70%), and the performance was evaluated on a held-out test set (30%). A Regularized Random Forests (RRF) model achieved a 0.92 area under the receiver operating characteristic (AUROC) with 86% sensitivity and 77% specificity. In conclusion, our spectroscopic liquid biopsy approach provides a promising technique for the early identification of NMIBC with a less invasive examination. Full article
(This article belongs to the Special Issue Spectroscopic Investigations of Novel Pharmaceuticals)
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11 pages, 5354 KiB  
Article
Effect of Wearing Surgical Face Masks on Gas Detection from Respiration Using Photoacoustic Spectroscopy
by Cristina Popa, Mioara Petrus and Ana Maria Bratu
Molecules 2022, 27(11), 3618; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules27113618 - 04 Jun 2022
Cited by 8 | Viewed by 1958
Abstract
Wearing surgical face masks is among the measures taken to mitigate coronavirus disease (COVID-19) transmission and deaths. Lately, concern was expressed about the possibility that gases from respiration could build up in the mask over time, causing medical issues related to the respiratory [...] Read more.
Wearing surgical face masks is among the measures taken to mitigate coronavirus disease (COVID-19) transmission and deaths. Lately, concern was expressed about the possibility that gases from respiration could build up in the mask over time, causing medical issues related to the respiratory system. In this research study, the carbon dioxide concentration and ethylene in the breathing zone were measured before and immediately after wearing surgical face masks using the photoacoustic spectroscopy method. From the determinations of this study, the C2H4 was established to be increased by 1.5% after one hour of wearing the surgical face mask, while CO2 was established to be at a higher concentration of 1.2% after one hour of wearing the surgical face mask, when the values were correlated with the baseline (control). Full article
(This article belongs to the Special Issue Spectroscopic Investigations of Novel Pharmaceuticals)
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17 pages, 4148 KiB  
Article
Stability Studies of UV Laser Irradiated Promethazine and Thioridazine after Exposure to Hypergravity Conditions
by Ágota Simon, Tatiana Tozar, Adriana Smarandache, Mihai Boni, Alexandru Stoicu, Alan Dowson, Jack J. W. A. van Loon and Mihail Lucian Pascu
Molecules 2022, 27(5), 1728; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules27051728 - 07 Mar 2022
Cited by 1 | Viewed by 2313
Abstract
Pharmaceuticals carried into space are subjected to different gravitational conditions. Hypergravity is encountered in the first stage, during spacecraft launching. The stability of medicines represents a critical element of space missions, especially long-duration ones. Therefore, stability studies should be envisaged before the implementation [...] Read more.
Pharmaceuticals carried into space are subjected to different gravitational conditions. Hypergravity is encountered in the first stage, during spacecraft launching. The stability of medicines represents a critical element of space missions, especially long-duration ones. Therefore, stability studies should be envisaged before the implementation of drugs for future deep space travel, where the available pharmaceuticals would be limited and restocking from Earth would be impossible. Multipurpose drugs should be proposed for this reason, such as phenothiazine derivatives that can be transformed by optical methods into antimicrobial agents. Within this preliminary study, promethazine and thioridazine aqueous solutions were exposed to UV laser radiation that modified their structures and generated a mixture of photoproducts efficient against particular bacteria. Subsequently, they were subjected to 20 g in the European Space Agency’s Large Diameter Centrifuge. The aim was to evaluate the impact of hypergravity on the physico-chemical and spectral properties of unirradiated and laser-irradiated medicine solutions through pH assay, UV-Vis/FTIR absorption spectroscopy, and thin-layer chromatography. The results revealed no substantial alterations in centrifuged samples when compared to uncentrifuged ones. Due to their stability after high-g episodes, laser-exposed phenothiazines could be considered for future space missions. Full article
(This article belongs to the Special Issue Spectroscopic Investigations of Novel Pharmaceuticals)
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16 pages, 2806 KiB  
Article
Y2O3 Nanoparticles and X-ray Radiation-Induced Effects in Melanoma Cells
by Ioana Porosnicu, Cristian M. Butnaru, Ion Tiseanu, Elena Stancu, Cristian V. A. Munteanu, Bogdan I. Bita, Octavian G. Duliu and Felix Sima
Molecules 2021, 26(11), 3403; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules26113403 - 04 Jun 2021
Cited by 11 | Viewed by 3306
Abstract
The innovative strategy of using nanoparticles in radiotherapy has become an exciting topic due to the possibility of simultaneously improving local efficiency of radiation in tumors and real-time monitoring of the delivered doses. Yttrium oxide (Y2O3) nanoparticles (NPs) are [...] Read more.
The innovative strategy of using nanoparticles in radiotherapy has become an exciting topic due to the possibility of simultaneously improving local efficiency of radiation in tumors and real-time monitoring of the delivered doses. Yttrium oxide (Y2O3) nanoparticles (NPs) are used in material science to prepare phosphors for various applications including X-ray induced photodynamic therapy and in situ nano-dosimetry, but few available reports only addressed the effect induced in cells by combined exposure to different doses of superficial X-ray radiation and nanoparticles. Herein, we analyzed changes induced in melanoma cells by exposure to different doses of X-ray radiation and various concentrations of Y2O3 NPs. By evaluation of cell mitochondrial activity and production of intracellular reactive oxygen species (ROS), we estimated that 2, 4, and 6 Gy X-ray radiation doses are visibly altering the cells by inducing ROS production with increasing the dose while at 6 Gy the mitochondrial activity is also affected. Separately, high-concentrated solutions of 25, 50, and 100 µg/mL Y2O3 NPs were also found to affect the cells by inducing ROS production with the increase of concentration. Additionally, the colony-forming units assay evidenced a rather synergic effect of NPs and radiation. By adding the NPs to cells before irradiation, a decrease of the number of proliferating cell colonies was observed with increase of X-ray dose. DNA damage was evidenced by quantifying the γ-H2AX foci for cells treated with Y2O3 NPs and exposed to superficial X-ray radiation. Proteomic profile confirmed that a combined effect of 50 µg/mL Y2O3 NPs and 6 Gy X-ray dose induced mitochondria alterations and DNA changes in melanoma cells. Full article
(This article belongs to the Special Issue Spectroscopic Investigations of Novel Pharmaceuticals)
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