Phytochemicals for the treatment of COVID-19

Españo, Erica; Kim, Jiyeon; Lee, Kiho; Kim, Jeong-Ki

doi:10.1007/s12275-021-1467-z

Cited by 23 publications

(16 citation statements)

References 81 publications

(67 reference statements)

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“…Fourteen approved SARS-CoV-2 drugs with different categories of antiviral, immunomodulators, kinase inhibitors, and anti-fungal were extracted from NIH-recommended drugs ( https://www.covid19treatmentguidelines.nih.gov ). Thirty-nine approved SARS-CoV-2 phytochemicals were obtained from the literature [ 16 ], and eight drugs from phase 4 of clinical trials ( https://clinicaltrials.gov/ ) along with 2-DG were taken into consideration. We initiated the formation of a drug combination wherein each of the 61 drugs was manually combined with 2-DG.…”

Section: Methodsmentioning

confidence: 99%

Computational screening for investigating the synergistic regulatory potential of drugs and phytochemicals in combination with 2-deoxy-D-glucose against SARS-CoV-2

et al. 2022

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COVID-19 disease caused by Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) was declared a global pandemic by the World Health Organization (WHO) in March 2020. Since then, the SARS-CoV-2 virus has impacted millions of lives worldwide. Various preclinical and clinical trials on the treatment of COVID-19 disease have revealed that the drugs that work in combination are more likely to reduce reinfection and multi-organ failure. Considering the combination drug therapy, herein, we performed a systematic computational study starting with the formation of sixty-two combinations of drugs and phytochemicals with 2-deoxy-D-glucose (2-DG). The top nineteen combinations resulting from Drug-Drug Interaction (DDI) analysis were selected for individual and multiple-ligand-simultaneous docking (MLSD) study with a host target Serine Protease (TMPRSS2; PDB ID: 7MEQ) and two viral targets, Main Protease (3CLpro; PDB ID: 6LU7) and Uridylate-Specific Endoribonuclease (NSP15; PDB ID: 6VWW). We found that the resulting drugs and phytochemicals in combination with 2-DG shows better binding than the individual compounds. We performed the re-docking of the top three drug combinations by utilizing the polypharmacology approach to validate the binding patterns of drug combinations with multiple targets for verifying the best drug combinatorial output obtained by blind docking. A strong binding affinity pattern was observed for 2-DG + Ruxolitinib (NIH-recommended drug), 2-DG + Telmisartan (phase 4 clinical trial drug), and 2-DG + Punicalagin (phytochemical) for all the selected targets. Additionally, we conducted multiple-ligand-simultaneous molecular dynamics (MLS-MD) simulations on the selected targets with the 2-DG + Ruxolitinib combination. The MLS-MD analysis of the drug combinations shows that stabilization of the interaction complexes could have significant inhibition potential against SARS CoV-2. This study provides an insight into developing drug combinations utilizing integrated computational approaches to uncover their potential in synergistic drug therapy. Supplementary Information The online version contains supplementary material available at 10.1007/s11224-022-02049-0.

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Section: Methodsmentioning

confidence: 99%

Computational screening for investigating the synergistic regulatory potential of drugs and phytochemicals in combination with 2-deoxy-D-glucose against SARS-CoV-2

et al. 2022

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“…Since the coronavirus outbreak, computer docking models have been used to screen beneficial constituents from phytochemicals against coronavirus in virto and in vivo research. Natural polyphenols such as Tulsi, Ashwagandha, Amla, Piperine, Guduchi, and others have demonstrated to be effective against COVID 19 activity in the studies listed above ( Españo et al, 2021 ).…”

Section: Chemical Constituents and Properties Of Selected Phytochemicalsmentioning

confidence: 99%

An exhaustive comprehension of the role of herbal medicines in Pre- and Post-COVID manifestations

Prajapati¹,

Malaiya²,

Mishra³

et al. 2022

Journal of Ethnopharmacology

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“…A number of docking and kinetic studies have been conducted to screen potential anti‐COVID‐19 monomers from natural small molecular libraries. Based on the research results, recent reviews have systematically discussed the possibility of natural active products as a rich source for antiviral drug screening, due to their broad pharmacological activities (Españo, Kim, Lee, & Kim, 2021 ). They have classified and evaluated the natural products based on their different protein targets, which provides insight for further optimization of small molecular structures for developing COVID‐19‐specific drugs (Singla et al, 2021 ).…”

Section: Introductionmentioning

confidence: 99%

Promising natural products against SARS‐CoV‐2: Structure, function, and clinical trials

Zhao

Deng

Bai

et al. 2022

Phytotherapy Research

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The corona virus disease 2019 (COVID‐19) caused by severe acute respiratory syndrome coronavirus type 2 (SARS‐COV‐2) poses a severe threat to human health and still spreads globally. Due to the high mutation ratio and breakthrough infection rate of the virus, vaccines and anti‐COVID‐19 drugs require continual improvements. Drug screening research has shown that some natural active products can target the critical proteins of SARS‐CoV‐2, including 3CLpro, ACE2, FURIN, and RdRp, which could produce great inhibitory effects on SARS‐COV‐2. In addition, some natural products have displayed activities of immunomodulation, antiinflammatory, and antihepatic failure in COVID‐19 clinical trials, which may relate to their non‐monomeric structures. However, further evaluation and high‐quality assessments, including safety verification tests, drug interaction tests, and clinical trials, are needed to substantiate natural products' multi‐target and multi‐pathway effects on COVID‐19. Here, we review the literature on several promising active natural products that may act as vaccine immune enhancers or provide targeted anti‐COVID‐19 drugs. The structures, mechanisms of action, and research progress of these natural products are analyzed, to hopefully provide effective ideas for the development of targeted drugs that possess better structure, potency, and safety.

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Phytochemicals for the treatment of COVID-19

Cited by 23 publications

References 81 publications

Computational screening for investigating the synergistic regulatory potential of drugs and phytochemicals in combination with 2-deoxy-D-glucose against SARS-CoV-2

Computational screening for investigating the synergistic regulatory potential of drugs and phytochemicals in combination with 2-deoxy-D-glucose against SARS-CoV-2

An exhaustive comprehension of the role of herbal medicines in Pre- and Post-COVID manifestations

Promising natural products against SARS‐CoV‐2: Structure, function, and clinical trials

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