RESUMEN
Within the context of Molecular Electronic Density Theory (MEDT), this study investigates the Diels-Alder reaction among isoprene (2) and R-carvone (1R) applying DFT simulations, with and without Lewis acid (LA) catalysis. The results show that carvone (1R) acts as an electrophile and isoprene (2) as a nucleophile in a polar process. LA catalysis increases the electrophilicity of carvone, thereby improving the reactivity and selectivity of the reaction by reducing the activation Gibbs free energy. Parr functions reveal that the C5=C6 double bond is more reactive than the C9=C10 double bond, indicating chemoselectivity. The examination of the Electron Localization Function (ELF) reveals high regio- and stereoselectivity, indicating an asynchronous mechanism for the LA-catalyzed DA reaction. Furthermore, it is suggested that cycloadduct 3 has great anti-HIV potential because it exhibits lower binding energies than azidothymidine (AZT) in the docking studies of cycloadducts 3 and 4 amongst a primary HIV-1protein (1A8O plus 5W4Q).
RESUMEN
OBJECTIVE: Cannabis use is considered a major clinical problem associated with a poorer outcome in patients with schizophrenia. The objective of the present study was to assess the prevalence of cannabis us among patients with schizophrenia. The assessment consists in comparing some factors related to substance use in a population of schizophrenic patients between cannabis users and non. MATERIALS AND METHODS: Four hundred and three participants who were examined prospectively during their hospitalization answered the PANNS scale of schizophrenia, GAF, BIS-10, CDSS, and MARS. The consumption of cannabis was investigated using urine toxicological analysis. Sociodemographic, clinical and therapeutic data were also recorded. RESULTS: The prevalence of cannabis use among schizophrenic inpatients was 49%. Patients with cannabis use were younger (31.7 vs 34.9 years old, p<0.001), more often male (52 vs 20% female, p<0.001), and they presented more often a history of imprisonment (68.8% vs 31.2%, p<0.001). Patients who were users of cannabis had a lower age at onset of the disease than non-users (23.6 vs 24.8 years, p=0.029), and more often with poor medication adherence (p=0.001). Logistic regression revealed that factors associated with cannabis use among schizophrenics were the age, gender, history of imprisonment and poor medication adherence. CONCLUSION: The study showed that a high prevalence of cannabis use among patients with schizophrenia which was associated with negative overall outcomes. Determining comorbid substance use disorders among schizophrenic patients is crucial as it may contribute to establish a better therapeutic strategy.