[신간의 별자리x] 우리/미술, 그리고 ‘슬픔의 박물관’

The outbreak of SARS-CoV-2 developed into a global pandemic affecting millions of people worldwide. Despite one year of intensive research, the current treatment options for SARS-CoV-2 infected people are still limited. Clearly, novel antiviral compounds for the treatment of SARS-CoV-2 infected patients are still urgently needed. Complementary medicine is used along with standard medical treatment and accessible to a vast majority of people worldwide. Natural products with antiviral activity may contribute to improve the overall condition of SARS-CoV-2 infected individuals. In the present study, we investigated the antiviral activity of glycyrrhizin, the primary active ingredient of the licorice root, against SARS-CoV-2. We demonstrated that glycyrrhizin potently inhibits SARS-CoV-2 replication in vitro. Furthermore, we uncovered the underlying mechanism and showed that glycyrrhizin blocks the viral replication by inhibiting the viral main protease Mpro that is essential for viral replication. Our data indicate that the consumption of glycyrrhizin-containing products such as licorice root tea of black licorice may be of great benefit for SARS-CoV-2 infected people. Furthermore, glycyrrhizin is a good candidate for further investigation for clinical use to treat COVID-19 patients.

Glycyrrhizin Effectively Inhibits SARS-CoV-2 Replication by Inhibiting the Viral Main Protease.

Despite high anti-HBV efficacies, while the nucleoside analogs (e.g., lamivudine) lead to the emergence of drug-resistance, interferons (e.g., IFN-α causes adverse side-effects. Comparatively, various natural or plant products have shown similar or even better efficacy. Hence, new antiviral strategies must focus not only on synthetic molecules but also on potential natural compounds. In this report, we have combined the in vitro cell culture and in silico molecular docking methods to assess the novel anti-HBV activity and delineate the inhibitory mechanism of selected plant-derived pure compounds of different classes. Of the tested (2.5-50 μg/ml) twelve non-cytotoxic compounds, ten (10 μg/ml) were found to maximally inhibit HBsAg production at day 5. Compared to quercetin (73%), baccatin III (71%), psoralen (67%), embelin (65%), menisdaurin (64%) and azadirachtin (62%) that showed high inhibition of HBeAg synthesis, lupeol (52%), rutin (47%), β-sitosterol (43%) and hesperidin (41%) had moderate efficacies against HBV replication. Further assessment of quercetin in combination with the highly active compounds, enhanced its anti-HBV activity up to 10%. Being the most important drug target, a 3-D structure of HBV polymerase (Pol/RT) was modeled and docked with the active compounds, including lamivudine as standard. Docking of lamivudine indicated strong interaction with the modeled HBV Pol active-site residues that formed stable complex (∆G = −5.2 kcal/mol). Similarly, all the docked antiviral compounds formed very stable complexes with HBV Pol (∆G = −6.1 to −9.3 kcal/mol). Taken together, our data suggest the anti-HBV potential of the tested natural compounds as novel viral Pol/RT inhibitors.

Plant-derived antiviral drugs as novel hepatitis B virus inhibitors: Cell culture and molecular docking study.

Optimization and evaluation of propolis liposomes as a promising therapeutic approach for COVID-19.

Calendulaglycoside A Showing Potential Activity Against SARS-CoV-2 Main Protease: Molecular Docking, Molecular Dynamics, and SAR Studies.

SARS-CoV-2 (2019-nCoV) emerged in 2019 and proliferated rapidly across the globe Scientists are attempting to investigate antivirals specific to COVID-19 treatment The 2019-nCoV and SARS-CoV utilize the same receptor of the host which is COVID-19 of the main protease (Mpro)COVID-19 caused by SARS-CoV-2 is burdensome to overcome by presently acquired antiviral candidates So the objective and purpose of this work was to investigate the plants with reported potential antiviral activity With the aid of in silico techniques such as molecular docking and druggability studies, we have proposed several natural active compounds including glycyrrhizin, bicylogermecrene, tryptanthrine, β-sitosterol, indirubin, indican, indigo, hesperetin, crysophanic acid, rhein, berberine and β-caryophyllene which can be encountered as potential herbal candidate exhibiting anti-viral activity against SARS-CoV-2 Promising docking outcomes have been executed which evidenced the worthy of these selected herbal remedies for future drug development to combat coronavirus disease

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Recognition of Natural Products as Potential Inhibitors of COVID-19 Main Protease (Mpro): In-Silico Evidences.

DOI: 10.14744/ejmo.2020.31503 EJMO 2020;4(3):185–195

The Molecular Docking Study of Potential Drug Candidates Showing Anti-COVID-19 Activity by Exploring of Therapeutic Targets of SARS-CoV-2

The objective of the present study was to evaluate the effect of Berberis aristata (BA) against oxazolone induced contact dermatitis in Balb/c mice and molecular docking with TLR-1 and TLR-2. Dermatitis was induced in Balb/c mice by sensitizing with topical application of 100 μl oxazolone (2%) and the effect of BA was screened in two doses (200 mg/kg and 400 mg/kg P.O.). The effect was evaluated by the change in ear thickness, anti-inflammatory cytokine (TNF-α, IL-6, and IL-1β) and oxidative stress on the sixth day in ear tissue homogenate. The ear skin of all group mice was subjected to histological analysis. This work was further evidenced by the docking of berberine with crystal structure of TLR1-TLR2 heterodimer caused by using the binding of tri-acylated lipopeptide (PDB ID: 2Z7X). In this study, we found that a significant reduction in ear thickness was found in BA (200 mg/kg and 400 mg/kg) as compared to 100 μl oxazolone(2%) treated mice. The reduction level of GSH and SOD found in 100 μl oxazolone (2%) sensitized mice. BA (200 mg/kg and 400 mg/kg) treated animals showed an increase in GSH and SOD levels. A significant reduction in inflammatory cytokines was observed in BA treated mice and indicates anti-inflammatory activity against oxazolone. Histopathological analysis showed minimal infiltration of lymphocytes and moderate harm to skin cells and layer in BA treated mice. Docking studies revealed promising binding interaction of berberine withTLR1-TLR2 heterodimer which can attribute to its anti dermatic effect. This present research shows that BA has a dose-dependent effect in contact dermatitis attenuated by oxazolone.

The Berberis aristata Ameliorates oxazolone induced contact dermatitis: in-vivo and in silico evidences



 The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) pandemic is plaguing the
entire world. Amidst the pandemic, research and development efforts are focused on the challenges associated with SARSCoV-2 structure.



 The efficient computational methodologies are applied to screen the available FDA-approved
drugs/datasets/libraries to identify potent molecule. In the present study, we have carried out ab initio quantum chemical
studies including relativistic effects followed by molecular docking with the SARS-CoV-2 protease target by employing a
tailor-made library consisting of molecular analogs of Resveratrol, a natural bioflavonoid.



The derived docking results were validated with ab initio quantum computations that included both density
functional level (DFT) and Moller-Plesset second order perturbation theories (MP2). We find that Resveratrol and its
analogs (R8 and R17) bind to the SARS-CoV-2 protease target. In addition to this the computed IR spectrum is found in
agreement with the reported experimental spectra for Resveratrol complexes and thus validates the modeling and reliability
of proposed geometries. The solvation energies in aqueous phase obtained using enhanced aug-cc-pVTZ basis sets confirm
enhancement of bioavailability for Resveratrol through piperine, a natural alkaloid.




 The potential of the natural bioflavonoid Resveratrol and its analogs to be investigated through in vivo and in
vitro SARS-CoV-2 protease models is concluded.



The study investigated potential of natural polyphenols as promising anti-viral therapeutics.


Molecular insights into Resveratrol and its analogs as SARS-CoV-2 (COVID-19) protease inhibitors

COVID-19 is a pandemic infectious disorder that emerged as a major outbreak for the community and health care system across the globe Since the currently available drug therapeutics available for COVID-19 are prone to provide symptomatic and supportive relief, which has invited the entire scientist of all over the nations to investigate therapeutic drug candidates accompanied by anti-COVID-19 activity The recognition of ACE2 mediated entry of SARS-CoV-2 encouraged us to investigate natural products as a potential inhibitor of the SARS spike glycoprotein-Human ACE2 complex Using the strategy of molecular docking, we have assessed berberine, indigo blue, β-sitosterol, glycyrrhizin, indirubin, hesperetin, bicylogermacrene, β-caryophyllene, chrysophanic acid, rhein, curcumin, and eugenol for their inhibitory activity towards SARS spike glycoprotein-Human ACE2 complex We have investigated including indigo blue, glycyrrhizin, β-sitosterol, indirubin, bicylogermacrene, curcumin, hesperetin, rhein, berberine with an affinity of-11 2,-10 9 -10 1,-9 8,-9 5,-9 3,-9 2,-9 1 and-9 0 kcal/mol respectively as in silico inhibitors of SARS spike glycoprotein-Human ACE2 complex which can vitalize the researchers for in-vivo assessment of these natural products © 2020 by the authors

Rohan R. Narkhede

Papers

Recognition of Natural Products as Potential Inhibitors of COVID-19 Main Protease (Mpro): In-Silico Evidences.

The Molecular Docking Study of Potential Drug Candidates Showing Anti-COVID-19 Activity by Exploring of Therapeutic Targets of SARS-CoV-2

The Berberis aristata Ameliorates oxazolone induced contact dermatitis: in-vivo and in silico evidences

Molecular insights into Resveratrol and its analogs as SARS-CoV-2 (COVID-19) protease inhibitors

Natural Product Emerging as Potential SARS Spike Glycoproteins-ACE2 Inhibitors to Combat COVID-19 Attributed by In-Silico Investigations