Synthesis, Analytical Characterization, and Human CB Receptor Binding Studies of the Chloroindole Analogues of the Synthetic Cannabinoid MDMB-CHMICA.

Synthetic cannabinoids (SCs) are one of the largest groups of new psychoactive substances (NPSs). However, the relationship between their chemical structure and the affinity to human CB receptors (hCB), which mediates their psychotropic activity, is not well understood. Herein, the synthesis of the 2-, 4-, 5-, 6- and 7-chloroindole analogues of the synthetic cannabimimetic MDMB-CHMICA, along with their analytical characterization via ultraviolet-visible (UV/VIS), infrared (IR), nuclear magnetic resonance (NMR) spectroscopy, and mass spectrometry, is described.

SARS-CoV-2 Spike Protein Interaction Space.

Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is a +sense single-strand RNA virus. The virus has four major surface proteins: spike (S), envelope (E), membrane (M), and nucleocapsid (N), respectively. The constitutive proteins present a high grade of symmetry.

Determination of triacetone triperoxide (TATP) traces using passive samplers in combination with GC-MS and GC-PCI-MS/MS methods.

The use of organic peroxides for the preparation of homemade explosives (HMEs) is common among terrorists due to inexpensive precursor chemicals and simple synthetic procedures. Triacetone triperoxide (TATP) is the most notable peroxide explosive, and has been deployed in several terrorist attacks as explosive filling of improvised explosive devices (IEDs). Forensic identification of TATP in pre-blast and post-blast residues, including on-site analysis, poses significant analytical challenges and induces demand for practicable and sensitive detection techniques.

Predictive Value of Motor Evoked Potentials in the Resection of Intradural Extramedullary Spinal Tumors in Children.

This study aimed to evaluate the predictive value of motor evoked potentials (MEP) in the resection of pediatric intradural extramedullary (IDEM) tumors. Additionally, we aimed to assess the impact of MEP alerts on the extent of tumor resection. Medical records of pediatric patients who underwent resection of IDEM tumors with the assistance of MEP between March 2011 and October 2020 were reviewed.

Atoms-In-Molecules' Faces of Chemical Hardness by Conceptual Density Functional Theory.

The chemical hardness concept and its realization within the conceptual density functional theory is approached with innovative perspectives, such as the electronegativity and hardness equalization of atoms in molecules connected with the softness kernel, in order to examine the structure-reactivity equalization ansatz between the electronic sharing index and the charge transfer either in the additive or geometrical mean picture of bonding. On the other hand, the maximum hardness principle presents a relation with the chemical stability of the hardness concept. In light of the inverse relation between hardness and polarizability, the minimum polarizability principle has been proposed.

Pharmacology, prevalence in Germany, and analytical data of cyclobutylmethyl- and norbornylmethyl-type synthetic cannabinoid receptor agonists.

Synthetic cannabinoid receptor agonists (SCRAs) are distributed on the drug market to produce THC-like effects while evading routine drug testing and legislation. The cyclobutylmethyl (CBM) and norbornylmethyl (NBM) side chain specifically circumvented the German legislation and led to the emergence of exploratory SCRAs in 2019-2021. The NBM SCRAs were detected post-amendment of the new psychoactive substances act in 2020, which scheduled all CBM SCRAs.

A new synthetic cathinone: 3,4-EtPV or 3,4-Pr-PipVP? An unsuccessful attempt to circumvent the German legislation on new psychoactive substances.

Synthetic cathinones comprise psychostimulants with desired effects like euphoria, increased vigilance, appetite suppression, and-mainly depending on certain structural features-entactogenic properties. 3,4-EtPV (1-(bicyclo[4.2.

The ADEBAR project: European and international provision of analytical data from structure elucidation and analytical characterization of NPS.

Novel substances for which none or limited analytical data are available constitute a challenge for police and customs forensic laboratories. The time-consuming process of structural elucidation and acquisition of analytical data has been centralized in the ADEBAR project in Germany, co-funded since 2017 by the EU's Internal Security Fund. The project aims to comprehensively characterize substances relevant for forensic-toxicological casework within the analytical competence network.

Relevance of intraoperative motor evoked potentials and D-wave monitoring for the resection of intramedullary spinal cord tumors in children.

The purpose of this study was to evaluate the reliability of motor evoked potentials (MEP), somatosensory evoked potentials (SSEP), and D-wave monitoring as predictors of postoperative neurological deficits in pediatric patients undergoing resection of intramedullary spinal cord tumors (IMSCTs). Additionally, we aimed to determine whether alerts in the intraoperative neurophysiological monitoring (IONM) influenced the extent of resection (EOR). A retrospective analysis of the pediatric patients who underwent resection of IMSCT between March 2010 and April 2021 with an IONM guidance was performed.

Reactive nitrogen restructures and weakens microbial controls of soil NO emissions.

The global surplus of reactive nitrogen (N) in agricultural soils is accelerating nitrous oxide (NO) emission rates, and may also strongly influence the microbial controls of this greenhouse gas resulting in positive feedbacks that further exacerbate NO emissions. Yet, the link between legacy effects of N on microbial communities and altered regulation of NO emissions is unclear. By examining soils with legacies of N-addition from 14 field experiments with different edaphic backgrounds, we show that increased potential NO production is associated with specific phylogenetic shifts in communities of frequently occurring soil microbes.

Structure elucidation of the novel synthetic cannabinoid Cumyl-Tosyl-Indazole-3-Carboxamide (Cumyl-TsINACA) found in illicit products in Germany.

New chemical moieties continue to appear in synthetic cannabimimetics (SC), the largest group of new psychoactive substances in the EU. We describe the first comprehensive characterisation of the novel SC Cumyl-Tosyl-Indazole-3-Carboxamide (Cumyl-TsINACA) (N-[2-phenylpropan-2-yl]-1-tosyl-1H-indazole-3-carboxamide) from seized case samples. Structure elucidation was performed within the EU-project ADEBAR plus to facilitate confident identification by other researchers and practitioners worldwide.

Nontarget screening of production waste samples from Leuckart amphetamine synthesis using liquid chromatography - high-resolution mass spectrometry as a complementary method to GC-MS impurity profiling.

The established approaches of suspect and nontarget screening (NTS) using liquid chromatography-high-resolution mass spectrometry (LC-HRMS) are usually applied in the field of environmental and bioanalytical analysis. Herein, these approaches were employed on a forensic-toxicological application by analyzing different production waste samples from controlled amphetamine synthesis via Leuckart route to evaluate the suitability of this methodology for identification of route-specific organic substances in such waste samples. For analysis, two complementary LC techniques were used to cover a broad polarity spectrum.

The Density Functional Theory Account of Interplaying Long-Range Exchange and Dispersion Effects in Supramolecular Assemblies of Aromatic Hydrocarbons with Spin.

Aromatic hydrocarbons with fused benzene rings and regular triangular shapes, called -triangulenes according to the number of rings on one edge, form groundstates with -1 unpaired spins because of topological reasons. Here, we focus on methodological aspects emerging from the density functional theory (DFT) treatments of dimer models of the = 2 triangulene (called also phenalenyl), observing that it poses interesting new problems to the issue of long-range corrections. Namely, the interaction comprises simultaneous spincoupling and van der Waals effects, i.

Dataset allowing for the identification of three new synthetic cannabimimetics featuring a norbornyl methyl side chain by spectrometric and spectroscopic techniques.

Synthetic cannabimimetics (SC) are a diverse group of new psychoactive substances with varying potency and harm potential. New SCs appear on the drug market every year, and reliable and correct identification of these new derivatives independent from the matrix relies on the availability of verified spectra. Three new synthetic cannabimimetics featuring a norbornyl methyl side chain and varying core structure elements were identified in different seizures and forms.

Oral Health Status of Physically Disabled Inpatients - Results from a Hungarian Single-Centre Cross-Sectional Study.

Purpose: The aim of this study was to assess the aetiological factors having an impact on the prevalence of dental caries, missing or filled teeth in a subsample of a single-centre cross-sectional study conducted among the inpatients of the National Institute of Medical Rehabilitation in Hungary.

Materials And Methods: Data collection was carried out through the full mouth screening for dental caries according to World Health Organization (WHO) criteria and a questionnaire covering social background, oral hygiene routine, eating habits for all inpatients who underwent rehabilitation between May 2019 and March 2020.

Results: The mean + standard deviation (SD) DMF-T score in the study sample of 110 physically disabled patients was 18.

Three-Body Excitations in Fock-Space Coupled-Cluster: Fourth Order Perturbation Correction to Electron Affinity and Its Relation to Bondonic Formalism.

In this paper, we present a formulation of highly correlated Fock-space multi-reference coupled-cluster (FSMRCC) methods, including approximate triples on top of the FSMRCC with singles and doubles, which correct the electron affinities by at least at third and up to the fourth order in perturbation. We discuss various partial fourth-order schemes, which are reliable and yet computationally more efficient than the full fourth-order triples scheme. The third-order scheme is called MRCCSD+T(3).

Wildfire, Environmental Risk and Deliberative Planning in the Locarnese Region of Switzerland.

A survey of residents in the Locarnese region of Canton Ticino, Switzerland was used to examine perceptions of exposure to environmental risk in the context of the deliberative Swiss planning system. There is a growing risk of wildfire in the region, and unless residents' risk perceptions are understood and effectively integrated into decision making, confidence in environmental planning processes could erode. The research analyses how peri-urban residents conceptualise risk, place and environment, and how they perceive their influence over local planning outcomes.

Synthetic cannabinoid receptor agonists and their human metabolites in sewage water: Stability assessment and identification of transformation products.

Since their first appearance in 2008, synthetic cannabinoid receptor agonists (SCRAs) remain the most popular new psychoactive substances (NPS) in the EU. Following consumption, these drugs and their metabolites are urinary excreted and enter the sewage system enabling the application of wastewater-based epidemiology (WBE). Knowing the fate of target analytes in sewage water is essential for successful application of WBE.

Multimodal Treatment of Pediatric Ruptured Brain Arteriovenous Malformations: A Single-Center Study.

Bleeding from ruptured brain arteriovenous malformations (bAVMs) represents the most prevalent cause of pediatric intracranial hemorrhage, being also the most common initial bAVM manifestation. A therapeutic approach in these patients should aim at preventing rebleeding and associated significant morbidity and mortality. The purpose of this study was to determine the clinical outcomes of pediatric patients who initially presented at our institution with ruptured bAVMs and to review our experience with a multimodality approach in the management of pediatric ruptured bAVMs.

New synthetic cannabinoids carrying a cyclobutyl methyl side chain: Human Phase I metabolism and data on human cannabinoid receptor 1 binding and activation of Cumyl-CBMICA and Cumyl-CBMINACA.

Synthetic cannabinoids (SCs) represent a large group of new psychoactive substances (NPS), sustaining a high prevalence on the drug market since their first detection in 2008. Cumyl-CBMICA and Cumyl-CBMINACA, the first representatives of a new subclass of SCs characterized by a cyclobutyl methyl (CBM) moiety, were identified in July 2019 and February 2020. This work aimed at evaluating basic pharmacological characteristics and human Phase I metabolism of these compounds.

Chemical Bonding by the Chemical Orthogonal Space of Reactivity.

The fashionable Parr-Pearson (PP) atoms-in-molecule/bonding (AIM/AIB) approach for determining the exchanged charge necessary for acquiring an equalized electronegativity within a chemical bond is refined and generalized here by introducing the concepts of chemical power within the chemical orthogonal space (COS) in terms of electronegativity and chemical hardness. Electronegativity and chemical hardness are conceptually orthogonal, since there are opposite tendencies in bonding, i.e.

Cumyl-CBMICA: A new synthetic cannabinoid receptor agonist containing a cyclobutyl methyl side chain.

Since the beginning of the phenomenon of new psychoactive substances (NPS), synthetic cannabinoid receptor agonists (SCRAs) have been the largest and most prevalent subclass of these drugs in Europe. Many countries implemented specific legislation scheduling classes of substances defined on the basis of their chemical structure to reduce supply. We describe the identification and analytical characterization within the EU project ADEBAR plus of 1-(cyclobutylmethyl)-N-(2-phenylpropan-2-yl)-1H-indole-3-carboxamide which resulted in the formal notification through the Early Warning System of the European Monitoring Centre for Drug and Drug Addiction (EMCDDA).

Acupuncture and Its Role in the Treatment of Migraine Headaches.

Acupuncture is a form of traditional Chinese medicine that is performed by placing needles or pressure in specific locations on a patient's skin to achieve a therapeutic effect. Although used to treat a variety of disorders, one of the most common applications of acupuncture is to treat chronic pain, especially headache and migraine pain. Migraines are difficult to treat, and pharmacotherapies are often the first line of treatment, although these options have many unwanted side effects, such as exacerbation of headache pain in those with chronic migraine.

Fock-Space Coupled Cluster Theory: Systematic Study of Partial Fourth Order Triples Schemes for Ionization Potential and Comparison with Bondonic Formalism.

In this paper, we have made a systematic study of partial fourth order perturbative schemes due to triples to compute the ionization potential within Fock-space multi-reference coupled-cluster theory. In particular, we have obtained computationally less expensive correlation schemes due to fourth order triples. Prototype examples have been considered to explore the efficacy of the approximate methods mentioned, while the bondonic formalism supporting the bonding phenomenology is also respectively for the first time here advanced.

Responding to the COVID-19 Crisis: Transformative Governance in Switzerland.

In the ongoing coronavirus disease 2019 (COVID-19) crisis, uncertain and experimental forms of governance have emerged. Administrative routines and established management techniques have dissolved amid emergency actions and management by the state of exception. We refer to these emerging governance forms as transformative governance.