ABSTRACT
The COVID-19 pandemic has shocked health-care systems around the world necessitating profound shifts in resources and alterations to standard therapies. The pandemic’s impact on delivering care to people with cancer is regionally specific and the resultant changes in disease outcomes are not yet known. Neuro-oncologic conditions are often rare diseases with few effective therapies that require coordinated care by a team of specialists organized through a multidisciplinary cancer conference. During this pandemic, additional factors need to be considered such as COVID-19 exposure and therapy-related risks in the setting of a COVID-19 infection. The COVID-19 pandemic has resulted in dramatic changes to therapeutic clinical trials which are a preferred path of care in neuro-oncology due to dismal outcomes and few effective standard therapies. Herein, we discuss plans of care for neuro-oncologic conditions in a pandemic environment where every health-care exposure is considered a risk and standard approaches may not be possible due to limited access to resources such as intensive care units and surgical suites. © 2021 Elsevier Inc. All rights reserved.
ABSTRACT
The SARS CoV-2 pandemic has affected millions of people around the globe. Despite many efforts to find some effective medicines against SARS CoV-2, no established therapeutics are available yet. The use of phytochemicals as antiviral agents provides hope against the proliferation of SARS-CoV-2. Several natural compounds were analyzed by virtual screening against six SARS CoV-2 protein targets using molecular docking simulations in the present study. More than a hundred plant-derived secondary metabolites have been docked, including alkaloids, flavonoids, coumarins, and steroids. SARS CoV-2 protein targets include Main protease (MPro), Papain-like protease (PLpro), RNA-dependent RNA polymerase (RdRp), Spike glycoprotein (S), Helicase (Nsp13), and E-Channel protein. Phytochemicals were evaluated by molecular docking, and MD simulations were performed using the YASARA structure using a modified genetic algorithm and AMBER03 force field. Binding energies and dissociation constants allowed the identification of potentially active compounds. Ligand-protein interactions provide an insight into the mechanism and potential of identified compounds. Glycyrrhizin and its metabolite 18-beta-glycyrrhetinic acid have shown a strong binding affinity for MPro, helicase, RdRp, spike, and E-channel proteins, while a flavonoid Baicalin also strongly binds against PLpro and RdRp. The use of identified phytochemicals may help to speed up the drug development and provide natural protection against SARS-CoV-2.