Coronavirus disease-2019 (COVID-19) is a global health emergency and the matter of serious concern, which has been declared a pandemic by WHO. Till date, no potential medicine/ drug is available to cure the infected persons from SARS-CoV-2. This deadly virus is named as novel 2019-nCoV coronavirus and caused coronavirus disease, that is, COVID-19. The first case of SARS-CoV-2 infection in human was confirmed in the Wuhan city of the China. COVID-19 is an infectious disease and spread from man to man as well as surface to man . In the present work, in silico approach was followed to find potential molecule to control this infection. Authors have screened more than one million molecules available in the ZINC database and taken the best two compounds based on binding energy score. These lead molecules were further studied through docking against the main protease of SARS-CoV-2. Then, molecular dynamics simulations of the main protease with and without screened compounds were performed at room temperature to determine the thermodynamic parameters to understand the inhibition. Further, molecular dynamics simulations at different temperatures were performed to understand the efficiency of the inhibition of the main protease in the presence of the screened compounds. Change in energy for the formation of the complexes between the main protease of novel coronavirus and ZINC20601870 as well ZINC00793735 at room temperature was determined on applying MM-GBSA calculations. Docking and molecular dynamics simulations showed their antiviral potential and may inhibit viral replication experimentally.

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The review highlights the significance of mulberry fruits in both chemical and biological sagacity and their role as antioxidant, anticancer, antidiabetic, hepatoprotective, neuroprotective, anti-inflammatory, antiobesity, hypolipidemic, and antibacterial. Besides, having phytochemicals induced biological pathways and nutritional value. Although a number of mulberry fruits species available in nature, the review elucidates the specific role of Morus alba, Morus nigra, Morus rubra, whose functions in living systems are poorly implicit. Many Pharmacological properties of mulberry fruits which are discovered in the recent past for therapeutic purposes also highlighted. Further, ethnopharmacological relevance, medicinal aspects, and bioavailability of mulberry fruits are discussed in detail.

Background and objective: Quantitative assessment of disease activity is important for effective management of patients with autoimmune inflammatory diseases (AIDs) including Takayasu arteritis (TA). Histidine supplementation alleviates inflammation and has strong anti-oxidative effects as well. The present study aims to evaluate the diagnostic potential of circulatory histidine for predicting disease activity in TA. Methods:The serum metabolic profiles on 98 TA-patients and 77 normal controls (NC) samples were measured at high-resolution 800 MHz NMR spectrometer employing standard 1D-1 H-CPMG NMR experiments. The NMR spectral data were processed and concentrations of histidine and other circulatory metabolites were estimated with respect to formate (as an internal reference) and compared using ANOVA based on Tukey's multiple comparison test and statistical significance was considered at Pvalue < 0.05. The correlations of histidine with plasma CRP and ESR levels were evaluated using Spearman-r method. Data were expressed as median (interquartile-range [IQR]).Results: Histidine levels were significantly decreased in active TA patients (23.90; IQR:16.10) compared to both inactive TA patients (35.50, IQR:24.30) and NC (42.80, IQR:22.10), whereas there was no significant difference between inactive TA and NC.For TA patients, the histidine levels correlated negatively with clinical markers of inflammation, that is, ESR (r = -0.19, P < .078) and with the CRP (r = -0.26, P < .013).Further, the receiver-operating-characteristic (ROC) curve analysis was performed to test the diagnostic potential of histidine for differentiating active from inactive disease. The area under the ROC curve (AUROC) value equal to 0.65 [95% CI = 0.54-0.76] revealed its moderate discriminatory ability. Compared to other circulatory metabolites, the discriminatory performance of histidine was also found to be in the moderate range (highest AUROC-value of 0.76 was found for glutamine-to-glucose ratio (QGR). Conclusion:The study demonstrated the altered circulatory histidine levels in TA patients that may serve as a surrogate marker for improving the diagnostic screening of active and inactive TA patients.

Selective docking is a novel concept for drug designing and currently used to find potential inhibitors against a nonstructural polyprotein (nsP2) of the chikungunya virus (CHIKV). Herein, authors designed a library of 200 molecules based on pyranooxazoles and used virtual screening, docking, isothermally and non-isothermally MD simulations and free energy calculations to get potential candidates. The computational strategy is significant to find the promising inhibitor against this infection. Molecular docking approach is employed to find conformation of inhibitors in the active site of nsP2 of CHIKV. This approach is used to calculate the binding free energy for the drug-target complex formation by involving various intermolecular interactions i. e. van der Waals, conventional hydrogen bonds, carbon hydrogen bonds etc. Based on binding energy, authors have taken top four candidates for further screening through SWISSADME and Molinspiration. All the four screened molecules obey "Lipinski's Rule of Five" and also gave satisfactory drug likeness values. Later, the top one molecule was taken and studied via isothermally and non-isothermally MD simulations. MD simulations method was employed to determine change in free energy for the formation of complex between the CMPD167 and nsP2 of CHIKV. Results obtained suggest that CMPD167 is a potential inhibitor against nsP2 of CHIKV.