Discover the Medication Potential of Algerian Medicinal Plants Against Sars-Cov-2 Main Protease (Mpro): Molecular Docking, Molecular Dynamic Simulation, and ADMET Analysis

At the end of 2019, the world faced a big challenge and crisis caused by the SARS-CoV-2 virus. It spreads rapidly and is contagious;no treatment has officially been found. Algeria has used medicinal plants native to the country to defend against this pandemic. The objective of this paper is based on a molecular docking study of the active compounds of five Algerian medicinal plants with their target Sars-2Cov-2 virus protease to assess their potential antiviral activity against COVID-19. Innovative software and computerized databases were introduced into the in-silico domain, mainly the Auto-Dock software version 1.5.6. Similar results were obtained for all ligands, with a better chemical affinity of − 5.600 kcal/mol for the protease target 6LU7 and − 5.700 kcal/mol for the protease target 6WTT, with an average of − 4.227 kcal/mol and − 4.221 kcal/mol, respectively. The protease targets 6LU7 and 6WTT. In the ADME-Tox study, the active compounds of Algerian medicinal plants also demonstrated an excellent pharmacokinetic and toxic profile. Best scores were noted for cedrol, camphor, and eucalyptol. A molecular dynamics simulation showed the stability of camphor-6LU7 and cedrol-6LU7 complexes, favoring the biological potential of white artemisia and cypress plants. Graphical : [Figure not available: see fulltext.] © 2023, This is a U.S. Government work and not under copyright protection in the US;foreign copyright protection may apply.

Can Cannabinoids Suppress the Cytokines Cascade in Patients with Coronavirus Disease COVID-19? A Mini-Review

Coronavirus disease-2019 (COVID-19), caused by SARS-CoV-2, started in Wuhan, China in December 2019 and became a global pandemic. According to WHO, more than fourteen million cases were reported and thousands of casualties worldwide (until July 18, 2020). Most of the COVID-19 patients have symptoms such as fever, tiredness, and dry cough. Some people may also experience body aches, nasal congestion, a runny nose, and diarrhea. So far, doctors have been using treatment to relieve symptoms and give patients' immune systems time to regain control of this virus. Many studies have high-lighted the important role of cytokine cascades in the death rate in COVID-19 patients. Therefore, inhibi-tion of this phenomenon has become a very important target in the clinical management of this disease. With this idea, in this mini-review, we will focus on the potential role of cannabinoids in the suppression of cytokines cascades in patients with COVID-19 and their importance in the clinical management of this disease.Copyright © 2021 Bentham Science Publishers.

Catastrophic Collision Between Obesity and COVID-19 Have Evoked the Computational Chemistry for Research in Silico Design of New CaMKKII Inhibitors Against Obesity by Using 3D-QSAR, Molecular Docking, and ADMET

The purpose of the paper is to discuss the various methods and computational approaches, which are used in computer-aided drug design. For this reason, pyrimidine and azaindole derivatives have been used to study the inhibitory activity of CaMKKII. It is an enzyme that enters the brain to greatly reduce food from regulating the production of Ghrelin that is synthesized by the stomach and acts on the hypothalamus. The obtained results from different techniques such as the 3D-QSAR, molecular docking, and ADMET were applied to study series of new CaMKKII inhibitors of 23 molecules based on pyrimidine and azaindole derivatives. The CoMFA and CoMSIA models were used in 19 molecules in the training set that give high values of determination coefficient R-2 0.970 and 0.902 respectively, and significant values of Leave-One-Out cross-validation coefficient Q(2) 0.614 and 0.583 respectively. The predictive capacity of this model was examined by external validation though using a test set of four compounds with a predicted determination coefficient test R-ext(2) of 0.778 and 0.972 successively. The method of alignment adapted with the appropriate parameters gave credible models. The CoMFA and CoMSIA models produce the contour maps which were used to define a 3D-QSAR mode.

Molecular docking and molecular dynamics studies of sars-cov-2 inhibitors: Crocin, digitoxigenin, beta-eudesmol and favipiravir: Comparative study

In this study, Crocin, Digitoxigenin, Beta-Eudesmol, and Favipiravir were docked in the active site of SARS-CoV-2 main protease (PDB code: 6LU7). The docking study was followed by Molecular Dynamics simulation. The result indicates that Crocin and Digitoxigenin are the structures with the best affinity in the studied enzyme's binding site. Still, Molecular Dynamics simulation showed that Digitoxigenin is the molecule that fits better in the active site of the main protease. Therefore, this molecule could have a more potent antiviral treatment of COVID-19 than the other three studied compounds. © 2021 by the authors.

Predictive study of the end of the Covid-19 pandemic in Morocco by regression, and ARIMA modeling (p, d, q)

Objective and methods: The objective of our study is to provide forecasts on the key data of the epidemiological situation in Morocco in order to predict the number of beds in hospitals.The data sources used in this study are official and they were daily collected updated with information from the Moroccan Ministry of Health at 6:00 p.m. before the month of Ramadan and 4:00 p.m. for this month. The autoregressive integrated moving average ARIMA was applied to real-time for the two month Predictions on the Moroccan population. ARIMA models were able to estimate the number of positive cases confirmed based on two criteria. The first criterion is to determine the reliability of the statistics and the second one is to measure the accuracy of forecasting ability of the model equation. The sparse model with the lowest order of the (AR) or (MA) and (RMSE) values of the forecasts for each dataset was considered the best. Result and Conclusion: The ARIMA (1,0,0), ARIMA (9,0,0) and ARIMA (10,0,1) models were deemed to be the best suited to provide the best possible model to predict the number of positive cases for two months of prediction of the coronavirus disease 2019 (Covid-19). However, the ARIMA model (10,0,1) predicts the best model with an expected end of home confinement at the end of June 2020 with an epidemiological peak of 5000 accumulated cases caused by the coronavirus disease 2019 (Covid-19) on 13/05/2029.The models were able to predict the number of confirmed cases of the coronavirus disease 2019 (Covid-19) within a range of two months in Morocco. Thus, it can be a useful tool for health officials to improve management of the fight against the pandemic and to warn in advance of the spread of the pandemic.

MINOR COMPOSITION COMPOUNDS OF ALGERIAN HERBAL MEDICINES AS INHIBITORS OF SARS-CoV-2 MAIN PROTEASE: MOLECULAR DOCKING AND ADMET PROPERTIES PREDICTION

The identification of drugs against the new coronavirus (SARS-CoV-2) is an important requirement. Natural products are substances that serve as sources of beneficial chemical molecules for the development of effective therapies. In this study, 187 natural compounds from Algerian herbal medicines were docked in the active site of SARS-CoV-2 main protease. The result indicates that Piperitol, Warfarin, cis-calamenen-10-ol and alpha-Cadinene are the structures with best affinity in the binding site of the studied enzyme and all of them respect the conditions mentioned in Lipinski's rule and have acceptable ADMET proprieties;so, these compounds could have more potent antiviral treatment of COVID-19 than the studied compounds, and they have important pharmacokinetic properties and bioavailability.

Moroccan Medicinal plants as inhibitors against SARS-CoV-2 main protease: Computational investigations.

The new Corona-virus, recently called the severe acute respiratory syndrome Coronavirus (SARS-CoV-2) appears for the first time in China and more precisely in Wuhan (December 2019). This disease can be fatal. Seniors, and people with other medical conditions (diabetes, heart disease…), may be more vulnerable and become seriously ill. This is why research into drugs to treat this infection remains essential in several research laboratories. Natural herbal remedies have long been the main, if not the only, remedy in the oral tradition for treating illnesses. Modern medicine has known its success thanks to traditional medicine, the effectiveness of which derives from medicinal plants. The objective of this study is to determine if the components of natural origin have an anti-viral effect and which can prevent humans from infection by this coronavirus using the most reliable method is molecular docking, which used to find the interaction between studied molecules and the protein, in our case we based on the inhibitor of Coronavirus (nCoV-2019) main protease. The results of molecular docking showed that among 67 molecules of natural origin, three molecules (Crocin, Digitoxigenin, and ß-Eudesmol) are proposed as inhibitors against the coronavirus based on the energy types of interaction between these molecules and studied protein. [Formula: see text] Communicated by Ramaswamy H. SarmaHighlightsDetermine natural compounds that can have an anti-viral effect and which can prevent humans from infection by this coronavirus;Molecular docking to find interaction between the molecules studied and the receptor of COVID-19;The synthesis of these molecules and the evaluation of their in vitro activity against SARS-Cov-2 could be interesting.