Article
Chemistry, Analytical
M. C. Christodoulou, M. S. Constantinou, A. P. Louppis, A. Christou, I. J. Stavrou, C. P. Kapnissi-Christodoulou
Summary: A quantitative analytical method using UPLC-MS/MS was developed and validated for the determination of CBD, CBN, Delta(9)-THC, CBC, CBG, and THC-COOH in cerumen. The method showed high correlation values and sensitivity. It allowed the analysis of real cerumen samples and the determination of a detection window for certain cannabinoids. Statistical analysis revealed significant differences in earwax production between cannabis and non-cannabis users, as well as the impact of age, frequency, and last time of use on cannabinoid concentrations.
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
(2023)
Review
Pharmacology & Pharmacy
Michael Tagen, Linda E. Klumpers
Summary: This review summarizes the pharmacological studies of Delta-8-tetrahydrocannabinol (Delta(8)-THC), including receptor binding, cannabimimetic activity, and pharmacokinetics. The findings suggest that Delta(8)-THC has similar pharmacokinetics and pharmacodynamics to Delta(9)-THC, but lower affinity for the cannabinoid CB1 receptor. The reduced potency of Delta(8)-THC in clinical studies compared to Delta(9)-THC may be explained by this weaker affinity.
BRITISH JOURNAL OF PHARMACOLOGY
(2022)
Article
Medicine, Legal
Vitoria Daniela Schaefer, Victoria Vendramini Muller, Lilian de Lima Feltraco Lizot, Roberta Zilles Hahn, Anelise Schneider, Marina Venzon Antunes, Rafael Linden
Summary: Hair drug testing is used for evaluating cannabis use with a long detection window and is required for granting professional driving licenses in Brazil. A sensitive LCMS/MS assay was developed and validated for quantifying THC-COOH, THC, CBD, and CBN simultaneously. The assay met validation guidelines and is ISO17025 accredited for routine testing.
FORENSIC SCIENCE INTERNATIONAL
(2021)
Article
Neurosciences
Vanessa A. Mitchell, Juliette Harley, Sherelle L. Casey, Arabella C. Vaughan, Bryony L. Winters, Christopher W. Vaughan
Summary: The study found that oral THC and CBD, either alone or in combination, have analgesic effects in an animal neuropathic pain model. However, unlike injection studies, the combination of THC:CBD lacks analgesic synergy when delivered orally. Furthermore, both oral THC and THC:CBD combination display a relatively poor therapeutic window, suggesting that CBD may provide a safer but less effective oral treatment for nerve injury-induced neuropathic pain than THC.
Review
Chemistry, Analytical
Nunzia La Maida, Alessandro Di Giorgi, Simona Pichini, Francesco Paolo Busardo, Marilyn A. Huestis
Summary: Delta 9-tetrahydrocannabinol (Delta 9-THC) isomers, especially Delta 8-tetrahydrocannabinol (Delta 8-THC), are increasingly found in foods, beverages, and e-cigarettes liquids. The Agriculture Improvement Act (AIA) played a major role in this increase by removing hemp with less than 0.3% Delta 9-THC from the definition of marijuana. Excess CBD-rich hemp in the market can be converted to Delta 8-THC through a process that yields toxic byproducts. Although both isomers have similar pharmacological activity, Delta 9-THC is generally more potent.
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
(2022)
Article
Psychology, Clinical
Michael J. Pellicane, Madison E. Quinn, Christian A. L. Bean, Madeline E. Bartek, Luke F. Heggeness, Jeffrey A. Ciesla
Summary: The use of delta-8-THC (delta-8) has become popular after the 2018 Farm Bill, but there is limited research on its mental health effects. This study examined the relationship between delta-8 use frequency and motives with mental health outcomes. The findings showed that delta-8 use frequency was not associated with mental health problems, but was related to social and coping motives. Coping and conformity motives were associated with greater mental health problems. Delta-8 users were more likely to report coping and enhancement motives compared to traditional cannabis users, but less likely to report conformity motives. More longitudinal research is needed to determine the causal relationships between delta-8 use frequency, motives, and mental health outcomes.
JOURNAL OF PSYCHOACTIVE DRUGS
(2023)
Article
Medicine, General & Internal
C. Austin Zamarripa, Tory R. Spindle, Renuka Surujunarain, Elise M. Weerts, Sumit Bansal, Jashvant D. Unadkat, Mary F. Paine, Ryan Vandrey
Summary: This study compared the pharmacokinetics and pharmacodynamics of orally administered ?9-THC-dominant and CBD-dominant cannabis extracts at the same dose of ?9-THC (20 mg). The results showed that the use of CBD-dominant extract resulted in stronger adverse effects, contradicting the common claim that CBD attenuates the adverse effects of ?9-THC. These differences are likely due to the inhibition of ?9-THC and 11-OH-?9-THC metabolism by CBD. This study is important for understanding the clinical and regulatory decisions regarding the use of cannabis products and the interactions between cannabinoid compounds and drugs.
Article
Chemistry, Multidisciplinary
Laura A. Ciolino, Tracy L. Ranieri, Jana L. Brueggemeyer, Allison M. Taylor, Angela S. Mohrhaus
Summary: THC-containing products played a major role in the 2019 US nationwide outbreak of EVALI. This study identified various THC isomers in Cannabis-based vaping liquids and proposed chemical and thermal treatments during manufacturing as the primary cause for THC isomerizations.
FRONTIERS IN CHEMISTRY
(2021)
Article
Medicine, Legal
Zhou Liying, Shen Min, Shen Baohua, Chen Hang, Wang Xin, Deng Hongxiao, Xiang Ping, Shi Yan
Summary: This study established a fast and efficient method to simultaneously identify 29 synthetic cannabinoids and their metabolites in hair samples. The method was successfully validated in actual samples and showed good selectivity, accuracy, and precision.
FORENSIC SCIENCE INTERNATIONAL
(2022)
Article
Chemistry, Analytical
Alfredo Fabrizio Lo Faro, Beatrice Venanzi, Giulia Pilli, Umberto Ripani, Giuseppe Basile, Simona Pichini, Francesco Paolo Busardo
Summary: A method for fast and accurate determination of THC, CBD, and their metabolites in hair samples was developed. This method is suitable for monitoring patients undergoing medical cannabis treatments.
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
(2022)
Article
Agriculture, Multidisciplinary
Kuan Fang, Yalei Liu, Xiaolian Zhang, Jianwei Fang, Dan Chen, Tong Liu, Xiuguo Wang
Summary: An efficient UPLC-MS/MS method was developed for determining isopyrazam isomers and metabolites in tomato and soil, showing excellent linearities, recoveries, and stability. Results indicated that anti-IZM degraded faster and had lower residue levels compared to syn-IZM in tomato and soil.
JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
(2021)
Review
Biochemistry & Molecular Biology
Rosario Licitra, Maria Marchese, Valentina Naef, Asahi Ogi, Marco Martinelli, Claudia Kiferle, Baldassare Fronte, Filippo Maria Santorelli
Summary: This article reviews the use of cannabis/cannabinoids in zebrafish and their potential application in neurological disorder models. Zebrafish have been proven to be a useful tool for testing the bioactivity of cannabinoids and providing important insights into the safety and efficacy of different cannabis extract-based products.
Article
Biochemistry & Molecular Biology
Matteo Moretti, Francesca Freni, Claudia Carelli, Carlo Previdere, Pierangela Grignani, Claudia Vignali, Maria Cobo-Golpe, Luca Morini
Summary: A liquid chromatographic tandem mass spectrometric procedure was developed and validated for the detection and quantitative determination of cannabinoids and metabolites in dried urine spots (DUS). The method fulfilled validation parameters for both DUS and urine. DUS seems to provide a good alternative storage condition for urine that should be checked for the presence of cannabinoids and metabolites.
Article
Neurosciences
Sultan Mayar, Mina Memarpoor-Yazdi, Ahmad Makky, Romina Eslami Sarokhalil, Nazzareno D'Avanzo
Summary: This study examines the effects of cannabinoids on HCN1 channels and finds that CBD and THC have opposing effects on HCN1 current. The study also reveals that changes to membrane fluidity are not the primary mechanism of HCN1 regulation by cannabinoids. These findings are important for understanding the potential therapeutic role of cannabinoids in neurological disorders.
FRONTIERS IN MOLECULAR NEUROSCIENCE
(2022)
Article
Chemistry, Analytical
Michael McCullagh, Severine Goscinny, Martin Palmer, Jakub Ujma
Summary: The article discusses the use of LC-MS for pesticide residue screening, highlighting the presence of charge-site isomers and their impact on relative abundances of product ions, which led to the integration of IMS technology to address this issue. The authors utilized different IM devices to resolve charge-site isomers of various pesticides.
Review
Chemistry, Multidisciplinary
Siewert J. Marrink, Luca Monticelli, Manuel N. Melo, Riccardo Alessandri, D. Peter Tieleman, Paulo C. T. Souza
Summary: The Martini model is a coarse-grained force field for molecular dynamics simulations that has been developed and refined over nearly two decades. Its popularity stems from its systematic and intuitive building-block approach, as well as its open development and continuous validation. The model's easy implementation in the widely used Gromacs software suite has also contributed to its popularity.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
(2023)
Article
Chemistry, Medicinal
Cecile Hilpert, Louis Beranger, Paulo C. T. Souza, Petteri A. Vainikka, Vincent Nieto, Siewert J. Marrink, Luca Monticelli, Guillaume Launay
Summary: The MArtini Database (MAD) is a web server that facilitates the sharing of structures and topologies of molecules parametrized with the Martini coarse-grained (CG) force field. It offers tools to convert atomistic structures into CG structures, prepare complex systems for MD simulations, and generate input files for Martini 3. MAD is dedicated to providing CG models for various molecules, transforming protein structures, assembling biomolecules, and delivering files necessary for GROMACS MD simulations.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2023)
Article
Gastroenterology & Hepatology
Barbora Waclawikova, Paulo Cesar Telles de Souza, Markus Schwalbe, Constantinos G. Neochoritis, Warner Hoornenborg, Sieger A. Nelemans, Siewert J. Marrink, Sahar El Aidy
Summary: The gut-bacterial metabolite 5-hydroxyindole has been found to stimulate intestinal motility and can serve as a potential therapeutic for gastrointestinal motility disorders such as constipation. Oral administration of 5-hydroxyindole has minimal effects on the rat cecal microbiota. Molecular dynamics simulations suggest potential-binding pockets of 5-hydroxyindole in the L-type voltage-gated calcium channels, which have been associated with gastrointestinal motility disorders.
Review
Chemistry, Analytical
Nayara Araujo dos Santos, Maira Kerpel dos Santos, Jose Almirall, Wanderson Roma
Summary: Cannabinomics is a scientific field that focuses on studying the natural compounds found in the Cannabis plant, including cannabinoids, for various applications such as medicine, bioconstruction, materials, and biofuels. However, due to the complex chemical nature and diverse constituents of the Cannabis plant, there are still numerous unexplored applications. Therefore, further studies and advancements in analytical instrumentation and identification methods are crucial for better understanding its composition and organization.
FORENSIC CHEMISTRY
(2023)
Article
Biophysics
Justin L. MacCallum, Shangnong Hu, Stefan Lenz, Paulo C. T. Souza, Valentina Corradi, D. Peter Tieleman
Summary: We present a complete implementation of Martini 2 and Martini 3 in OpenMM, a flexible molecular dynamics package. This implementation allows for Martini simulations using the unique features of both Martini and OpenMM. We provide a GitHub repository for testing, compare accuracy and performance with GROMACS, and discuss limitations and potential solutions.
BIOPHYSICAL JOURNAL
(2023)
Article
Chemistry, Medicinal
Charly Empereur-mot, Kasper B. Pedersen, Riccardo Capelli, Martina Crippa, Cristina Caruso, Mattia Perrone, Paulo C. T. Souza, Siewert J. Marrink, Giovanni M. Pavan
Summary: By using the SwarmCG automatic multiobjective optimization approach, we have successfully refined the bonded interaction parameters in the Martini coarse-grained force field (CG FF) lipid models. Through experimental observables and all-atom molecular dynamics simulations, we optimized 80 model parameters and obtained improved and transferable Martini lipid models.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2023)
Article
Biochemistry & Molecular Biology
Amita R. Sahoo, Paulo C. T. Souza, Zhiyuan Meng, Matthias Buck
Summary: The structures and dynamics of transmembrane (TM) receptor regions play a crucial role in understanding how signaling occurs across membranes. In this study, the configurations of TM region dimers were investigated using CG molecular dynamics simulations with the Martini 3 force field. The results showed a reasonable agreement with ab initio predictions and NMR-derived structures, with some differences observed between the different prediction methods. The implications of these findings for transmembrane signaling and peptide-based pharmaceutical development are discussed.
Article
Chemistry, Analytical
Nayara Araujo dos Santos, Wanderson Romao
Summary: Cannabis is a widely distributed plant that has been used for food, textiles, and medicinal purposes throughout history. Despite its long history of use, its chemical complexity has limited our understanding of its full potential. This review article aims to provide a comprehensive overview of Cannabis science, including its composition, classification, the synthesis of its main constituents (cannabinoids), its contributions to medicine, and its recreational use. By synthesizing these main topics, readers can gain a holistic view of Cannabis.
FORENSIC CHEMISTRY
(2023)
Article
Energy & Fuels
Jarlene da C. Silva, Lindamara M. Souza, Victor R. Fonseca, Wanderson Romao, Watson Loh, Elizabete F. Lucas
Summary: The identification of petroleum molecules or classes that stabilize water-in-oil emulsions is crucial for efficient treatment methods. This study aimed to obtain fractions of interfacially active and non-interfacially active molecules from asphaltic petroleum samples and compare them to a fraction isolated from the same sample. Various spectroscopic and analytical techniques were used to characterize the samples, and the results indicated the presence of both maltenes and asphaltenes at the water-oil interface.
Article
Chemistry, Physical
Luis Borges-Araujo, Ana C. Borges-Araujo, Tugba Nur Ozturk, Daniel P. Ramirez-Echemendia, Balazs Fabian, Timothy S. Carpenter, Sebastian Thallmair, Jonathan Barnoud, Helgi I. Ingolfsson, Gerhard Hummer, D. Peter Tieleman, Siewert J. Marrink, Paulo C. T. Souza, Manuel N. Melo
Summary: Cholesterol plays a crucial role in biomembranes by regulating various properties of lipid bilayers. Martini 3 model offers significant improvements in interaction balance and molecular packing, and includes a new cholesterol model that mitigates some limitations of its predecessor.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Multidisciplinary Sciences
Chancievan Thangaratnarajah, Mark Nijland, Luis Borges-Araujo, Aike Jeucken, Jan Rheinberger, Siewert J. J. Marrink, Paulo C. T. Souza, Cristina Paulino, Dirk J. J. Slotboom
Summary: The final step in the transport cycle of ECF transporters involves the expulsion of the substrate binding protein from the motor. The motor uses ATP binding to induce a shape change, allowing for the dissociation of the binding protein. This study provides insights into the chemo-mechanical coupling in the transport cycle of ECF transporters.
NATURE COMMUNICATIONS
(2023)
Article
Chemistry, Analytical
Gabriely S. Folli, Ellisson H. de Paulo, Francine D. Santos, Marcia H. C. Nascimento, Pedro H. P. da Cunha, Wanderson Romao, Paulo R. Filgueiras
Summary: The Standard Practices for Infrared Multivariate Quantitative Analysis (ASTM E1655) provide guidelines for determining physicochemical properties using multivariate calibration techniques. Partial least squares (PLS) is the most commonly used method due to its excellent prediction capabilities. This study evaluates the multicollinearity of different analytical techniques and suggests that PLS may be more effective with NIR, MIR, and H-1 NMR data.
ANALYTICAL METHODS
(2023)
Article
Chemistry, Multidisciplinary
Juliana B. Ferreira, Nayara A. dos Santos, Keyller B. Borges, Nathalia S. Conceicao, Clara S. D. Baptista, Hildegardo S. Franca, Wanderson Romao
Summary: This study presents the synthesis and characterization of hybrid molecularly imprinted polymers (MIPs) for extracting cocaine in biological samples. MIPs synthesized using caffeine and cocaine as templates were compared, and it was found that MIPs had better cocaine extraction. Restricted access molecularly imprinted polymers (RAMIPs) were also produced for comparison. The optimized method accurately quantified cocaine in urine samples.
JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY
(2023)
Article
Multidisciplinary Sciences
Fernando F. Barcelos, Thammyres A. Alves, Poliana A. R. Gazolla, Robson Ricardo Teixeira, Vagner T. de Queiroz, Milene M. Praca-fontes, Pedro A. B. Morais, Victor R. Fonseca, Wanderson Romao, Valdemar Lacerda Jr, Rodrigo Scherer, Adilson Costa
Summary: The synthesis of glycerol-fluorinated triazole derivatives and their phytotoxic and cytogenotoxic activities were evaluated. These derivatives showed effects on phytotoxic and cytogenotoxic parameters with varying degrees of efficiency. Some compounds exhibited pre-emergent inhibition behavior while all compounds showed post-emergent effects on weed control. The derivatives have potential for the development of new chemicals for weed control.
ANAIS DA ACADEMIA BRASILEIRA DE CIENCIAS
(2023)
Article
Chemistry, Physical
Kai Steffen Stroh, Paulo C. T. Souza, Luca Monticelli, Herre Jelger Risselada
Summary: This study utilizes mixed-variable particle swarm optimization to automatically parameterize molecules within the Martini 3 coarse-grained force field, matching both structural and thermodynamic data. The approach optimizes both bonded and nonbonded interactions while maintaining the search efficiency of vector guided particle swarm optimization methods. Additionally, noise-mitigation strategies are explored for matching the phase-transition temperatures of lipid membranes.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Physics, Atomic, Molecular & Chemical
Daniel D. Vallejo, Joseph L. Corstvet, Facundo M. Fernandez
Summary: Electrospray ionization (ESI) is a popular method for generating ions in mass spectrometry (MS). The use of triboelectric nanogenerators as power sources for ESI shows promise in improving the analytical capabilities. This review highlights the fundamentals of ESI driven by DC power supplies, the contrasting qualities to triboelectric nanogenerator power supplies, and its applications in forensics, metabolomics, and protein structure analysis.
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
(2024)
Article
Physics, Atomic, Molecular & Chemical
Florian Kluibenschedl, Anna Ploner, Christina Meisenbichler, Robert Konrat, Thomas Mueller
Summary: Mass spectrometry imaging (MSI) is a powerful analytical technique for localizing chemicals on surfaces. A new interactive approach, called interactive mass spectrometry imaging (IMSI), has been developed using a pen-like ionization interface connected to a mass spectrometer. This approach allows for real-time tracking of the pen's motion on a surface to obtain chemical data. The IMSI method was successfully tested on inkjet-printed letters and mouse brain tissue samples.
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
(2024)
Article
Physics, Atomic, Molecular & Chemical
Shubhangee S. Gaikwad, Saurabh D. Kalkate, Amruta A. Bankar, Amol S. Bansode
Summary: A stable high-performance thin layer chromatographic technique was developed and validated for estimating the content of Paracetamol and Prochlorperazine. The method was validated according to the International Conference on Harmonization requirements. The study also investigated the degradation products of the drugs.
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
(2024)
Article
Physics, Atomic, Molecular & Chemical
Ioan Marginean
Summary: In this study, a coherent classification of electrospray axial regimes is provided based on non-linear fluid dynamics. This classification includes periodic, transient/chaotic, and stationary regimes, and emphasizes the importance of spray current measurements and electrospray characteristic curves in diagnosing the operation and transitions between these regimes. The effect of the electrospray operating regime on the mass spectrometer signal is also summarized.
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
(2024)
Article
Physics, Atomic, Molecular & Chemical
Le Thao Anh Nguyen, Chris J. Bowen, Laura Burchill, Spencer J. Williams, Richard A. J. O'Hair
Summary: D-Cysteinolic acid (D-CA) is an important metabolite in the biosulfur cycle, while a structural isomer, (R)-3-amino-2-hydroxypropanesulfonate ((R)-AHPS), is less common. Through mass spectrometry and density-functional theory, this study reveals the fragmentation reactions of these two isomers and methods to distinguish them.
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
(2024)
Article
Physics, Atomic, Molecular & Chemical
Frank J. Wensink, Deepak Pradeep, P. B. Armentrout, Joost M. Bakker
Summary: Methane and cyclopropane were reacted with Ru+ ions, and the resulting products were identified and characterized using mass spectrometry, IR action spectroscopy, and density functional theory calculations.
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
(2024)
