Coronavirus disease 2019 (COVID-19), an infectious disease caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), has been declared a global pandemic by the World Health Organization, and the situation worsens daily, associated with acute increases in case fatality rates. The main protease (Mpro) enzyme produced by SARS-CoV-2 was recently demonstrated to be responsible for not only viral reproduction but also impeding host immune responses. The element selenium (Se) plays a vital role in immune functions, both directly and indirectly. Thus, we hypothesised that Se-containing heterocyclic compounds might curb the activity of SARS-CoV-2 Mpro. We performed a molecular docking analysis and found that several of the selected selenocompounds showed potential binding affinities for SARS-CoV-2 Mpro, especially ethaselen (49), which exhibited a docking score of −6.7 kcal/mol compared with the −6.5 kcal/mol score for GC376 (positive control). Drug-likeness calculations suggested that these compounds are biologically active and possess the characteristics of ideal drug candidates. Based on the binding affinity and drug-likeness results, we selected the 16 most effective selenocompounds as potential anti-COVID-19 drug candidates. We also validated the structural integrity and stability of the drug candidate through molecular dynamics simulation. Using further in vitro and in vivo experiments, we believe that the targeted compound identified in this study (ethaselen) could pave the way for the development of prospective drugs to combat SARS-CoV-2 infections and trigger specific host immune responses.
This research describes an investigation of the antipyretic and hepatoprotectiveproperties of both a crude organic extract and various subfractions of the ethnomedicinal plant Tinospora crispa, using appropriate animal models. In an attempt to identify potential lead hepatoprotective compounds, in silico experiments were utilized.Antipyretic activity was assessed via the Brewer's yeast-induced pyrexia method, while hepatoprotective effects were evaluated in a carbon tetrachloride (CCl 4 )induced animal model. A computer-aided prediction of activity spectra for substances (PASS) model was applied to a selection of documented phytoconstituents, with the aim of identifying those compounds with most promising hepatoprotective effects.Results were analyzed using Molinspiration software. Our results showed that both the methanol extract (METC) and various subfractions (pet ether, PEFTC; n-hexane, NHFTC; and chloroform, CFTC) significantly (p < .05) reduced pyrexia in a dose-dependent manner. In CCl 4 -induced hepatotoxicity studies, METC ameliorated elevated hepatic markers including serum alanine amino transferase (ALT), aspartate amino transferase (AST), alkaline phosphatase (ALP), and total bilirubin. Malondialdehyde (MDA) levels were significantly reduced, while superoxide dismutase (SOD) levels were significantly increased. Among a selection of metabolites of T. crispa, genkwanin was found to be the most potent hepatoprotective constituent using PASS predictive models. These results demonstrate that both the methanolic extract of T. crispa and those fractions containing genkwanin may offer promise in reducing pyrexia and as a source of potential hepatoprotective agents. K E Y W O R D S antipyretic, CCl 4 -induced hepatotoxicity, hepatoprotective, in silico studies, PASS prediction, Tinospora crispa, yeast-induced pyrexia How to cite this article: Rakib A, Ahmed S, Islam MA, et al. Antipyretic and hepatoprotective potential of Tinospora crispa and investigation of possible lead compounds through in silico approaches. Food Sci Nutr. 2020;8:547-556. https ://doi.
With an increasing fatality rate, severe acute respiratory syndrome-coronavirus-2 (SARS-CoV-2) has emerged as a promising threat to human health worldwide. Recently, the World Health Organization (WHO) has announced the infectious disease caused by SARS-CoV-2, which is known as coronavirus disease-2019 (COVID-2019), as a global pandemic. Additionally, the positive cases are still following an upward trend worldwide and as a corollary, there is a need for a potential vaccine to impede the progression of the disease. Lately, it has been documented that the nucleocapsid (N) protein of SARS-CoV-2 is responsible for viral replication and interferes with host immune responses. We comparatively analyzed the sequences of N protein of SARS-CoV-2 for the identification of core attributes and analyzed the ancestry through phylogenetic analysis. Subsequently, we predicted the most immunogenic epitope for the T-cell and B-cell. Importantly, our investigation mainly focused on major histocompatibility complex (MHC) class I potential peptides and NTASWFTAL interacted with most human leukocyte antigen (HLA) that are encoded by MHC class I molecules. Further, molecular docking analysis unveiled that NTASWFTAL possessed a greater affinity towards HLA and also available in a greater range of the population. Our study provides a consolidated base for vaccine design and we hope that this computational analysis will pave the way for designing novel vaccine candidates.
Background: The study was conducted to evaluate the analgesic, anti-inflammatory, antipyretic properties of ethanolic extract of Tacca integrifolia rhizome (EETI) in mice and cytotoxic effects in brine shrimp nauplii followed by a PASS prediction study for some isolated compounds of T. integrifolia. Additionally, this experiment included the in silico molecular docking and ADME/T property analyses of some phytochemicals. Methods: Formalin-induced paw licking test and acetic acid-induced writhing test for analgesic activity, carrageenaninduced paw edema test for anti-inflammatory potential and Brewer's yeast-induced pyrexia test for antipyretic activity were applied. Antinociceptive and antineoplastic activity for breast cancer were revealed with PASS program. Schrodinger suite 2015 was used to evaluate the binding interaction and ADME/T properties of selected phytoconstituents with estrogen receptor alpha. Results: In formalin-induced paw licking test, EETI at the doses of 200 and 400 mg/kg BW showed highly significant inhibition of writhing in both neurogenic and inflammatory phases. While EETI also exhibited highly significant, compared to control, writhing inhibition for both the doses in acetic acid-induced writhing test. Moderate antiinflammatory effect at a dose of 400 mg/kg BW was noticed in paw-edema test. It also showed 77.51% of maximum antipyretic effect which was significantly effective compared to standard drug paracetamol (150 mg/kg) in Brewer's yeast-induced pyrexia test. The EETI showed potential cytotoxic activity with LC 50 value of 114.46 μg/mL. The PASS prediction revealed the potential antinociceptive and antineoplastic activity of target compounds. The compounds betulinic acid, quercetin-3-α-arabinoside, catsanogenin were found to be effective in molecular docking study. Conclusion: It is evident that the EETI possesses highly significant analgesic activity with remarkable anti-inflammatory and antipyretic activity. The phytoconstituents have potential antinociceptive and antineoplastic (breast cancer) activity.
Tinospora crispa (TC), and of its hexane (HF) and chloroform (CF) fractions. Significant antinociceptive activity was observed for TC, HF, and CF in the acetic acid-induced writhing and formalin-induced paw licking tests. Anxiolytic and antidepressant activities were assessed using the open field, hole board, and elevated plus maze (EPM) tests. TC, HF, and CF demonstrated a significant decrease in spontaneous locomotor activity. They also showed an increase in the number of head-dippings in the holeboard test, suggesting decreased fearfulness. TC, and most of its fractions, showed a significant increase of the time spent in the opened arm of the EPM, indicating reduced anxiety. This study provides some support to explain the traditional use of T. crispa as a remedy for pain.
ABSTRACT:The aim of the present study was to develop and evaluate orodispersible tablets of domperidone by direct compression method. Sodium starch glycolate ( SCG ), Kollidone CLSF and sodium bicarbonate were used as disintegrants to achieve the desired disintegration time required for orodispersible tablets. To mask the bitter taste of drug, impart sweetness and to offer a better feeling in mouth, saccharin sodium, aspartame, citric acid, menthol and lemon flavor were also added. Mannitol and lactose were used as sugar based multifunctional diluents. The prepared tablets were evaluated for their physical (hardness, friability, weight variation), organoleptic (taste, mouth-feel, color) and functional (disintegration time) properties and for the drug content. The excipients were used in various concentrations in order to optimize the desired properties. SCG and Kollidone CLSF, used in 5.5% and 4% respectively, gave satisfactory disintegration time using BP instrument and within the mouth. Combination of saccharin sodium (1.5%) and aspartame (3%) along with mannitol (40%) and other excipients effectively masked the bitterness and provided satisfactory sweetness level. Incorporation of 0.05% menthol provided excellent mouth feeling as assessed by a panel of volunteers. Hardness and friability values were also optimized in the formulations to produce tablets of acceptable physical stability and mechanical strength. Weight variation and drug content of all formulations fully complied with the official specifications.
Even though food has many health advantages, people nowadays struggle with several health problems as a result of food adulteration. The use of essence, industrialization, and the price of development all contribute to the prosperity of civilization and the adulteration of food. It is a result of corporate unbridled consumerism and selfishness, which does so intentionally to maximize gain. Food adulteration lowers food quality and has a variety of detrimental effects on human health. The table in this study highlights adulteration in about 50 food products and shows that there are nearly 55 adulterants present. Some of these, such as heavy metals, some synthetic colorants, brick dust, calcium carbide, melamine, DDT, formaldehyde, urea, etc., seriously affect human health. These adulterants have the potential to cause a slew of fatal diseases, wreaking havoc on public health. Food adulteration has a variety of acute and chronic effects on the human body, including inflammation, digestive issues, urinary issues, non-carcinogenic hazards, carcinogenic hazards, and so on. Among these are several diseases that can be fatal.
With an increasing fatality rate, severe acute respiratory syndrome-coronavirus-2 (SARS-CoV-2) has emerged as a promising threat to human health worldwide. SARS-CoV-2 is a member of the Coronaviridae family, which is transmitted from animal to human and because of being contagious, further it transmitted human to human. Recently, the World Health Organization (WHO) has announced the infectious disease caused by SARS-CoV-2, which is known as coronavirus disease-2019 (COVID-2019) as a global pandemic. But, no specific medications are available for the treatment of COVID-19 so far. As a corollary, there is a need for a potential vaccine to impede the progression of the disease. Lately, it has been documented that the nucleocapsid (N) protein of SARS-CoV-2 is responsible for viral replication as well as interferes with host immune responses. We have comparatively analyzed the sequences of N protein of SARS-CoV-2 for the identification of core attributes and analyzed the ancestry through phylogenetic analysis. Subsequently, we have predicted the most immunogenic epitope for T-cell as well as B-cell. Importantly, our investigation mainly focused on major histocompatibility complex (MHC) class I potential peptides and NTASWFTAL interacted with most human leukocyte antigen (HLA) that are encoded by MHC class I molecules. Further, molecular docking analysis unveiled that NTASWFTAL possessed a greater affinity towards HLA and also available in a greater range of the population. Our study provides a consolidated base for vaccine design and we hope that this computational analysis will pave the way for designing novel vaccine candidates.
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