Introduction: The COVID-19 caused by a new type of coronavirus has emerged from China and led to thousands of deaths globally. Despite many groups engaged in studying the newly emerged virus and searching for the treatment, the understanding of the SARS-CoV2 target ligand interactions represents a key challenge. Several studies are being conducted to identify potential treatment. Alternatively, the results of numerous studies have shown that protease inhibitors can be a genuine leader in research. The antiviral activity and beneficial effect against respiratory disorders of thymoquinone have been largely demonstrated. Aim: The aim of this study is to evaluate in silico the inhibition of the replication of SARS CoV2 by thymoquinone. Methods: This is a molecular simulation study using SARS CoV2 protease and thymoquinone structures provided by Protein Data Bank. Results: The preliminary results have shown that thymoquinone may have inhibitory activities against SARS CoV2 protease. Conclusion: Furthermore, given the demonstrated results of thymoquinone, we can conclude that it may be considered as an effective or adjuvant treatment for SARS CoV2 infection.

The COVID-19 caused by a new type of coronavirus has emerged from China and led to thousands of death globally. Despite the efforts engaged in studying this newly emerged virus and searching for its treatment, the understanding of the COVID-19 drug and target protein interactions still represent a key challenge. At present, there is no medical treatment that has been persuasively demonstrated to improve results in patients affected by SARS-CoV2. Several molecules have demonstrated In-Vitro activity against the SARS-CoV-2 virus and/or potential clinical benefit in observational and non-randomized studies. Randomized clinical trials of an appropriate size are currently ongoing to establish the efficacy of these therapeutic proposals. Herein, concerning these diverse guidelines and therapeutic suggestions of different approaches to the treatment, this research aims to provide a molecular analysis of the interaction between the principal molecules cited in bibliography and the active protease site of the virus.

Background: Depression is a group of syndromes characterized by notable and persistent mood disorders, and is one of the most prevalent psychiatric disorders, while the existing treatments have an altered risk-benefit balance. The therapeutic properties of Nigella have been confirmed, suggesting the reliance on phytotherapy. The objective of the present paper is to investigate the antidepressive-like effect of Nigella sativa on rats exposed to the Unpredictable Chronic Mild Stress procedure. Methods: Wistar rats were used to investigate the antidepressive-like effect. The stress procedure used in this study combined many stressful conditions. After 6 weeks of treatment, behavioral test (forced swim test) was conducted, and histological changes of the hippocampus were examined. Results: Treatment by nigella and fluoxetine significantly reduced the struggling time. Conclusion: Histopathological analysis showed that control treatments result in more loosely arranged cells, significant apoptotic neurons characterized by an irregular appearance, and pyknotic hyperchromatic. A reduction of the thickness of the pyramid layer was also observed in the groups treated with nigella and fluoxetine, suggesting that nigella could be used as a treatment or an adjuvant preventing depressive-like disorders.

Background: Many research papers have demonstrated that Nigella has neurotropic properties, and it has also been shown that Nigella seeds have several activities, such as analgesic, antiepileptic, anxiolytic, antidepressant, and psychostimulant activities. Methods: Databases such as PubMed, Science Direct, Scopus, and Google Scholar were used. Results: The orientation towards this type of research has become more accentuated to enhance and detail the pharmacological properties of medicinal, aromatic plants. Conclusion : The present review reveals and combines the experimental research studies carried out to demonstrate the central effects of Nigella.

Cannabis molecules exhibit significant therapeutic potential, offering promising prospects in healthcare. This in silico study aims to evaluate the affinity and stability of non-psychotropic cannabis-derived compounds (CBC, CBD, CBG, CBN, and β-Cannabispiranol) with CB1 and CB2 receptors to identify the ligand with the highest interaction potential. Using MOE (Molecular Operating Environment) for molecular docking and GROMACS for molecular dynamics simulations, the interactions between these ligands and their targets were analyzed. Results reveal that cannabis compounds interact favorably with both CB1 and CB2 receptors, with a clear preference for CB2. CBG demonstrated the highest affinity with CB2 (-7.9008 kcal/mol), forming two key bonds: an H-arene bond and a hydrogen bond with phenylalanine 183. The CB2-CBG complex exhibited remarkable stability over 8000 ps, with an RMSD of 0.6993 Å. CBD showed the best affinity with CB1 (-7.4857 kcal/mol), forming a hydrogen bond with methionine 363 and an RMSD of 1.6918 Å, also within acceptable limits. In conclusion, CBG emerges as the most promising ligand due to its stable, reversible interaction and high affinity potential with CB2. Keywords: Cannabinoids, molecular docking, molecular dynamics, type 1 cannabinoid receptors, type 2 cannabinoid receptors.

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