Are vanadium complexes druggable against the main protease Mpro of SARS-CoV-2? – A computational approach

Scior, Thomas; Abdallah, Hassan H.; Mustafa, Siti Fatimah Zaharah; Guevara-García, José Antonio; Rehder, Dieter

doi:10.1016/j.ica.2021.120287

Cited by 17 publications

(13 citation statements)

References 72 publications

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“…Additionally, it is important to mention that recent work from Aureliano's group about melanoma anticancer activity of a variety of vanadium compounds [73] and potential anti-SARS-CoV-2 activity of vanadium compounds by Scior et al [74], present a promising future for vanadium compounds as metallodrugs.…”

Section: Discussionmentioning

confidence: 99%

2-Aminopyrimidinium Decavanadate: Experimental and Theoretical Characterization, Molecular Docking, and Potential Antineoplastic Activity

et al. 2021

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The interest in decavanadate anions has increased in recent decades, since these clusters show interesting applications as varied as sensors, batteries, catalysts, or new drugs in medicine. Due to the capacity of the interaction of decavanadate with a variety of biological molecules because of its high negative charge and oxygen-rich surface, this cluster is being widely studied both in vitro and in vivo as a treatment for several global health problems such as diabetes mellitus, cancer, and Alzheimer’s disease. Here, we report a new decavanadate compound with organic molecules synthesized in an aqueous solution and structurally characterized by elemental analysis, infrared spectroscopy, thermogravimetric analysis, and single-crystal X-ray diffraction. The decavanadate anion was combined with 2-aminopyrimidine to form the compound [2-ampymH]6[V10O28]·5H2O (1). In the crystal lattice, organic molecules are stacked by π–π interactions, with a centroid-to-centroid distance similar to that shown in DNA or RNA molecules. Furthermore, computational DFT calculations of Compound 1 corroborate the hydrogen bond interaction between pyrimidine molecules and decavanadate anions, as well as the π–π stacking interactions between the central pyrimidine molecules. Finally, docking studies with test RNA molecules indicate that they could serve as other potential targets for the anticancer activity of decavanadate anion.

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Section: Discussionmentioning

confidence: 99%

2-Aminopyrimidinium Decavanadate: Experimental and Theoretical Characterization, Molecular Docking, and Potential Antineoplastic Activity

et al. 2021

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“…Also, silver graphene (GO-Ag) oxide has shown antiviral effects against enveloped and non-enveloped viruses even more than Ag alone [1,99]. Vanadium can stimulate the activation of T cells [116], and bismuth has an inhibitory effect on helix unwinding and ATPase activity of SARS-CoV-2 nsp13 [27], so these metals might be useful in the treatment of COVID-19. About gallium there are two ideas, some studies believe that gallium has an anti-inflammatory and antiviral activity against SARS-CoV-2 and inhibits viral replication [119][120][121][122][123], but other studies believe that there is no relation between gallium uptake and COVID-19 related disorders [118].…”

Section: Discussionmentioning

confidence: 99%

“…Vanadium polyoxide clusters have a good antiviral effect. Also, due to their nuclear properties, they can be a suitable contrast agent that can be used in imaging and better detection of radiological images [116]. Vanadium-based drugs are considered today because they are both less toxic and can have biological activities such as anti-diabetic and anti-cancer properties [117].…”

Section: Vanadiummentioning

confidence: 99%

Exploring the Role of Heavy Metals and Their Derivatives on the Pathophysiology of COVID-19

Bahrami

Arabestani

Taheri

et al. 2021

Biol Trace Elem Res

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Many aspects of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) and its disease, COVID-19, have been studied to determine its properties, transmission mechanisms, and pathology. These efforts are aimed at identifying potential approaches to control or treat the disease. Early treatment of novel SARS-CoV-2 infection to minimize symptom progression has minimal evidence; however, many researchers and firms are working on vaccines, and only a few vaccines exist. COVID-19 is affected by several heavy metals and their nanoparticles. We investigated the effects of heavy metals and heavy metal nanoparticles on SARS-CoV-2 and their roles in COVID-19 pathogenesis. AgNPs, AuNPs, gold-silver hybrid NPs, copper nanoparticles, zinc oxide, vanadium, gallium, bismuth, titanium, palladium, silver grafted graphene oxide, and some quantum dots were tested to see if they could minimize the severity or duration of symptoms in patients with SARS-CoV-2 infection when compared to standard therapy.

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“…As is known to all, some trace metal elements benefit from regulating the body’s immune response and enhancing resistance [ 27 , 29 – 33 , 35 , 36 ]. Therefore, metal nutrients will play an essential and beneficial role in alleviating excessive inflammation and producing neutralizing antibodies.…”

Section: Overview Of Covid-19 and Sars-cov-2mentioning

confidence: 99%

“…6 ). Scior et al [ 35 ] conducted computer simulations and reported that some vanadium complexes could combine with the major protease (M pro ) of SARS-CoV-2 to inhibit virus replication. Gold metallodrugs are efficient inhibitors of SARS-CoV-2’s papain-like protease (PL pro ), which plays a key role in virus replication [ 36 ].…”

Section: Metal-related Prevention and Treatment Strategiesmentioning

confidence: 99%

Potential metal-related strategies for prevention and treatment of COVID-19

Zeng

Song

et al. 2022

Rare Met.

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The coronavirus disease 2019 (COVID-19) caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has posed severe threats to human health, public safety, and the global economy. Metal nutrient elements can directly or indirectly take part in human immune responses, and metal-related drugs have served as antiviral drugs and/or enzyme inhibitors for many years, providing potential solutions to the prevention and treatment of COVID-19. Metal-based drugs are currently under a variety of chemical structures and exhibit wide-range bioactivities, demonstrating irreplaceable advantages in pharmacology. This review is an intention to summarize recent progress in the prevention and treatment strategies against COVID-19 from the perspective of metal pharmacology. The current and potential utilization of metal-based drugs is briefly introduced. Specifically, metallohydrogels that have been shown to present superior antiviral activities are stressed in the paper as potential drugs for the treatment of COVID-19. Graphic abstract

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Are vanadium complexes druggable against the main protease Mpro of SARS-CoV-2? – A computational approach

Abstract: Graphical abstract

Cited by 17 publications

References 72 publications

2-Aminopyrimidinium Decavanadate: Experimental and Theoretical Characterization, Molecular Docking, and Potential Antineoplastic Activity

2-Aminopyrimidinium Decavanadate: Experimental and Theoretical Characterization, Molecular Docking, and Potential Antineoplastic Activity

Exploring the Role of Heavy Metals and Their Derivatives on the Pathophysiology of COVID-19

Potential metal-related strategies for prevention and treatment of COVID-19

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