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2-Deoxy-D-Glucose and its Derivatives for the COVID-19 Treatment: An Update.

ABSTRACT: Treatment choices for the "severe acute respiratory syndrome-related coronavirus-2 (SARS-CoV-2)" are inadequate, having no clarity on efficacy and safety profiles. Currently, no established intervention has lowered the mortality rate in the "coronavirus disease 2019 (COVID-19)" patients. Recently, 2-deoxy-D-glucose (2-DG) has evaluated as a polypharmacological agent for COVID-19 therapy owing to its influence on the glycolytic pathway, interaction with viral proteins, and anti-inflammatory action. In May 2020, the Indian drug regulatory authority approved 2-DG as an emergency adjunct therapy in mild to severe COVID-19 patients. Clinical studies of 2-DG corroborate that it aids in faster recovery of hospitalized patients and decreases supplemental oxygen. Herein, we describe the development process, synthesis, mechanism of viral eradication, and preclinical and clinical development of 2-DG and its derivatives as molecularly targeted therapeutics for COVID-19 treatment.

SUBMITTER: Huang Z

PROVIDER: S-EPMC9041304 | biostudies-literature | 2022

REPOSITORIES: biostudies-literature

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2-Deoxy-D-Glucose and its Derivatives for the COVID-19 Treatment: An Update.

Huang Zoufang Z Chavda Vivek P VP Vora Lalitkumar K LK Gajjar Normi N Apostolopoulos Vasso V Shah Nirav N Chen Zhe-Sheng ZS

Frontiers in pharmacology 20220412

Treatment choices for the "severe acute respiratory syndrome-related coronavirus-2 (SARS-CoV-2)" are inadequate, having no clarity on efficacy and safety profiles. Currently, no established intervention has lowered the mortality rate in the "coronavirus disease 2019 (COVID-19)" patients. Recently, 2-deoxy-D-glucose (2-DG) has evaluated as a polypharmacological agent for COVID-19 therapy owing to its influence on the glycolytic pathway, interaction with viral proteins, and anti-inflammatory actio ...[more]

PMID: 35496298

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Project description:COVID-19 has threatened the existence of humanity andthis infection occurs due to SARS-CoV-2 or novel coronavirus, was first reported in Wuhan, China. Therefore, there is a need to find a promising drug to cure the people suffering from the infection. The second wave of this viral infection was shaking the world in the first half of 2021. Drugs Controllers of India has allowed the emergency use of 2-deoxy-D-glucose (2DG) in 2021 for patients suffering from this viral infection. The potentiality of 2-deoxy-D-glucose to intervene in D-glucose metabolism exists and energy deprivation is an effective parameter to inhibit cancer cell development. Once 2DG arrives in the cells, it becomes phosphorylated to 2-deoxy-D-glucose-6-phosphate (2-DG6P), a charged molecule expressively captured inside the cells. On the other hand, 2DG lacks the ability to convert into fructose-6-phosphate, resulting in a hampering of the activity of both glucose-6-phosphate isomerase and hexokinase, and finally causing cell death. Hence, the potential and effectiveness of 2DG with the main protease (Mpro) of novel coronavirus (nCoV) should be investigated using the molecular docking and molecular dynamics (MD) simulations. The ability of 2DG to inhibit the Mpro of nCoV is compared with 2-deoxyglucose (2DAG), an acyclic molecule, and 2-deoxy-D-ribose (2DR). The binding energy of the molecules with the Mpro of nCoV is calculated using molecular docking and superimposed analysis data is obtained. The binding energy of 2DG, 2DR and 2DAG was -2.40, -2.22 and -2.88 kcal/mol respectively. Although the molecular docking does not provide reliable information, therefore, the binding affinity can be confirmed by molecular dynamics simulations. Various trajectories such as Rg, RMSD, RMSF, and hydrogen bonds are obtained from the molecular dynamics (MD) simulations. 2DG was found to be a better inhibitor than the 2DAG and 2DR based on the results obtained from the MD simulations at 300 K. Furthermore, temperature-dependent MD simulations of the Mpro of nCoV with promising 2DG was performed at 295, 310 and 315 K, and the effective binding with the Mpro of nCoV occurred at 295 K. With the use of DFT calculations, optimized geometry and localization of electron density of the frontier molecular orbitals were calculated.

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2-Deoxy-D-Glucose and its Derivatives for the COVID-19 Treatment: An Update.

Publications

2-Deoxy-D-Glucose and its Derivatives for the COVID-19 Treatment: An Update.

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