Neuroprotective immunity by essential nutrient “Choline” for the prevention of SARS CoV2 infections: An in silico study by molecular dynamics approach

Chemical Physics Letters, Год журнала: 2020, Номер 761, С. 138057 - 138057

Опубликована: Окт. 3, 2020

Язык: Английский

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Oleanolic Acid, Ursolic Acid and Apigenin from Ocimum basilicum as Potential Inhibitors of the SARS-CoV-2 Main Protease: A Molecular Docking Study

International Journal of Pathogen Research, Год журнала: 2021, Номер unknown, С. 1 - 16

Опубликована: Март 1, 2021

Aim: The present study aims at identifying potential inhibitors from a set of ten compounds Ocimum basilicum against the SARS-CoV-2 main protease, chymotrypsin-like protease (3CLpro). Materials and Methods: Computational studies by molecular docking (Autodock tool) were used to obtain scoring function phytochemicals in interaction with protease. pharmacokinetic behavior high-docking score was addressed using SwissADME pkCSM webservers. Results: Three ligands identified as hit mainly oleanolic acid (-8.55 kcal/mol), ursolic (-8.21 kcal/mol) apigenin (-7.52 kcal/mol). Their profile revealed that they have good therapeutic druggability safe. biological activities three especially their anti-inflammatory properties relation excessive production proinflammatory cytokines most severe form COVID-19 also highlighted. Conclusion: outbreak is serious public health threat requires immediate action. In order combat this pandemic, several strategies are identification virus one widely strategies. Here, plant (leaves) pinpointed. Further in-vitro in-vivo needed will clarify role for management disease.

Язык: Английский

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Targeting autophagy with natural products to prevent SARS-CoV-2 infection

Journal of Traditional and Complementary Medicine, Год журнала: 2021, Номер 12(1), С. 55 - 68

Опубликована: Окт. 16, 2021

Autophagy is a catabolic process that maintains internal homeostasis and energy balance through the lysosomal degradation of redundant or damaged cellular components. During virus infection, autophagy triggered both in parenchymal immune cells with different finalistic objectives: cells, goal to destroy virion particle while macrophages dendritic expose virion-derived fragments for priming lymphocytes initiate response. However, some viruses have developed strategy subvert machinery escape destructive destiny instead exploit it assembly exocytosis. Coronaviruses (like SARS-CoV-2) possess such ability. The requires set proteins constitute core controlled by several signaling pathways. Here, we report on natural products capable interfering SARS-CoV-2 infection replication their action autophagy. present study provides support use as adjuvant therapeutics management COVID-19 pandemic prevent replication, so mitigating progression disease.

Язык: Английский

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In silico Drug Repurposing of Anticancer Drug 5-FU and Analogues Against SARS-CoV-2 Main Protease: Molecular Docking, Molecular Dynamics Simulation, Pharmacokinetics and Chemical Reactivity Studies

Advances and Applications in Bioinformatics and Chemistry, Год журнала: 2022, Номер Volume 15, С. 59 - 77

Опубликована: Авг. 1, 2022

Background: Since the last COVID-19 outbreak, several approaches have been given a try to quickly tackle this global calamity. One of well-established strategies is drug repurposing, which consists in finding new therapeutic uses for approved drugs. Following same paradigm, we report present study, an investigation potential inhibitory activity 5-FU and nineteen its analogues against SARS-CoV-2 main protease (3CLpro). Material Methods: Molecular docking calculations were performed investigate binding affinity ligands within active site 3CLpro. The best candidates further considered molecular dynamics simulations 100 ns gain time-resolved understanding behavior guest-host complexes. Furthermore, profile druggability was assessed based on ADMET predictions. Finally, their chemical reactivity elucidated using different descriptors, namely electrostatic (MEP), Fukui functions frontier orbitals. Results Discussion: From performed, four (compounds 14, 15, 16 18) show promising results with respect target protease, 3CLpro, safety. These compounds are maintained inside 3CLpro thanks variety noncovalent interactions, especially hydrogen bonds, involving important amino acids such as GLU166, HIS163, GLY143, ASN142, HIS172, CYS145. suggest that well trapped protein over time gap ns, ligand 18 being most retained. Conclusion: In line findings reported herein, recommend in-vitro in-vivo investigations carried out shed light possible mechanism pharmacological action proposed ligands. Keywords: 5-fluorouracil, SARS-CoV-2, docking, simulation,

Язык: Английский

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Medicinal plants, aromatic herbs and spices as potent immunity defenders: Antiviral (COVID-19) perspectives

Annals of Phytomedicine An International Journal, Год журнала: 2020, Номер 9(2), С. 30 - 49

Опубликована: Дек. 1, 2020

Global health is at risk due to the current SARS-CoV-2 pandemic which has posed a huge challenge.The virus several protein spikes termed peplomers, on its surface, and positive-sense single-stranded RNA enveloped virus.The number of infected people across globe in an exponential phase many 220 countries by pandemic, currently second infection places.Scientists researchers have set global race, winning stride being successful discovery preventive vaccine specific treatment for COVID-19.Till such time, centers ancient civilizations as India China intensified their search towards alternative medicine using herbal products, hold immense pharmacological properties.In case COVID-19, aromatic plants herbs downregulate pre-inflammatory mediators IL-1, 6, 10 18, TNF-α NF-κB associated with cytokine storm, proved be fatal.Simultaneously, enhancement expression inducible nitric oxide synthase, production IgG, IFN-γ IL-4 activation T helper cells, NK promises provide protection along therapeutic potential.These can instrumental enhancing body's immune system strengthening maintaining respiratory tract, preferred host SARS-CoV-2.Such modality reach help who are compromised comorbidities diabetes, hypertension, cancer, other related disorders.The present review focuses reporting herbs, medicinal spices potential antiviral immunomodulatory properties.To cater till time that targeted drugs viral made publicly available, these remedies surely our best defenders.

Язык: Английский

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