Molecular docking analysis of rutin reveals possible inhibition of SARS-CoV-2 vital proteins

Rahman, Farjana; Tabrez, Shams; Ali, Rahmat; Alqahtani, Ali S.; Ahmed, Mohammad Z.; Rub, Abdur

doi:10.1016/j.jtcme.2021.01.006

Cited by 90 publications

(69 citation statements)

References 43 publications

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“…Consistent with the results obtained in this work, rutin has been reported to show antimicrobial activity [92] and, through in silico studies, possible inhibitory activity of several proteins that are essential for SARS-CoV-2 to complete its viral cycle, [86] , [88] , [89] , [93] , [94] . However, its antiviral spectrom is broader and it is being tested experimentally as an antiviral agent against retroviruses, orthomyxoviruses, herpes viruses, hepatitis B and C viruses, and the H1N1 influenza virus.…”

Section: Resultssupporting

confidence: 91%

“…Although 3 N is a synthetic molecule with M pro inhibitory activity for SARS-CoV-2, the binding free energy results showed two possible candidates, isorhoifolin and rutin, that are also likely to exhibit M pro inhibitory activity. Experiments performed by Huynh and col. and Rahman and col. mention that rutin can be used as a potential M pro inhibitor of COVID-19 [88] , [89] , based on its well-documented significant antibacterial and antiviral properties [28] , [90] , [91] .…”

Section: Resultsmentioning

confidence: 99%

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Theobroma cacao L. compounds: Theoretical study and molecular modeling as inhibitors of main SARS-CoV-2 protease

Yáñez

Osorio

Areche

et al. 2021

Biomedicine & Pharmacotherapy

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Cocoa beans contain antioxidant molecules with the potential to inhibit type 2 coronavirus (SARS-CoV-2), which causes a severe acute respiratory syndrome (COVID-19). In particular, protease. Therefore, using in silico tests, 30 molecules obtained from cocoa were evaluated. Using molecular docking and quantum mechanics calculations, the chemical properties and binding efficiency of each ligand was evaluated, which allowed the selection of 5 compounds of this series. The ability of amentoflavone, isorhoifolin, nicotiflorin, naringin and rutin to bind to the main viral protease was studied by means of free energy calculations and structural analysis performed from molecular dynamics simulations of the enzyme/inhibitor complex. Isorhoifolin and rutin stand out, presenting a more negative binding ΔG than the reference inhibitor N-[(5-methylisoxazol-3-yl)carbonyl]alanyl-l-valyl-N~1~-((1 R,2Z)-4-(benzyloxy)-4-oxo-1-{[(3 R)-2-oxopyrrolidin-3-yl]methyl}but-2-enyl)-L-leucinamide (N3). These results are consistent with high affinities of these molecules for the major SARS-CoV-2. The results presented in this paper are a solid starting point for future in vitro and in vivo experiments aiming to validate these molecules and /or test similar substances as inhibitors of SARS-CoV-2 protease.

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Section: Resultssupporting

confidence: 91%

Section: Resultsmentioning

confidence: 99%

Theobroma cacao L. compounds: Theoretical study and molecular modeling as inhibitors of main SARS-CoV-2 protease

Yáñez

Osorio

Areche

et al. 2021

Biomedicine & Pharmacotherapy

View full text Add to dashboard Cite

show abstract

“…Rutin was considered to be a potent inhibitor of SARS‐CoV‐2 3CL main protease and other key proteins in the life cycle of COVID‐19 based on the ML prediction and molecular docking procedures (Al‐Zahrani, 2020; Xu, Yang, et al, 2020). A Molecular docking study showed significant binding of rutin with RdRp, M pro , PL pro , and S‐proteins of SARS‐CoV‐2 (F. Rahman et al, 2021). Rutin from fruit peels is considered as safe to use as nutraceuticals (FSSAI, 2016).…”

Section: Potential Of Flavonoids To Be Phytotherapeutics For Sars‐cov‐2 Infectionmentioning

confidence: 99%

Flavonoids as potential phytotherapeutics to combat cytokine storm in SARS‐CoV‐2

Gour

Manhas

Bag

et al. 2021

Phytotherapy Research

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Emergence of severe acute respiratory syndrome coronavirus‐2 (SARS‐CoV‐2) infection, COVID‐19, has become the global panic since December 2019, which urges the global healthcare professionals to identify novel therapeutics to counteract this pandemic. So far, there is no approved treatment available to control this public health issue; however, a few antiviral agents and repurposed drugs support the patients under medical supervision by compromising their adverse effects, especially in emergency conditions. Only a few vaccines have been approved to date. In this context, several plant natural products‐based research studies are evidenced to play a crucial role in immunomodulation that can prevent the chances of infection as well as combat the cytokine release storm (CRS) generated during COVID‐19 infection. In this present review, we have focused on flavonoids, especially epicatechin, epigallocatechin gallate, hesperidin, naringenin, quercetin, rutin, luteolin, baicalin, diosmin, ge nistein, biochanin A, and silymarin, which can counteract the virus‐mediated elevated levels of inflammatory cytokines leading to multiple organ failure. In addition, a comprehensive discussion on available in silico, in vitro, and in vivo findings with critical analysis has also been evaluated, which might pave the way for further development of phytotherapeutics to identify the potential lead candidatetoward effective and safe management of the SARS‐CoV‐2 disease.

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“…Theaflavins, neohesperidin, naringenin, echinacoside, and salvianolic acid inhibited RNA-dependent RNA polymerase activity, blocking the active site of the groove (an active site for the polymerization of RNA but distal from the active site) through hydrophobic and hydrogen interactions [ 223 , 224 ]. Epigallocatechin gallate, theaflavin, and rutin digallate also show interactions with SARS-CoV-2 3CLpro, SARS-CoV-2 spike protein, and ACE2 receptor through a combination of hydrogen bonding, van der Waals and other hydrophobic interactions [ 225 , 226 ]. Utomo and coworkers showed that hesperidin, curcumin, brazilin, and galangin show anti-SARS-CoV-2 activities because of their high affinity for the S protein RBD, PD-ACE2, and SARS-CoV-2 protease [ 227 ].…”

Section: Mechanisms Of Antioxidants Compounds Against Sars-cov-2 In Covid-19mentioning

confidence: 99%

Use of Antioxidants for the Neuro-Therapeutic Management of COVID-19

et al. 2021

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Coronavirus Disease 2019 (COVID-19), caused by Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2), is an emergent infectious disease that has caused millions of deaths throughout the world. COVID-19 infection’s main symptoms are fever, cough, fatigue, and neurological manifestations such as headache, myalgias, anosmia, ageusia, impaired consciousness, seizures, and even neuromuscular junctions’ disorders. In addition, it is known that this disease causes a series of systemic complications such as adverse respiratory distress syndrome, cardiac injury, acute kidney injury, and liver dysfunction. Due to the neurological symptoms associated with COVID-19, damage in the central nervous system has been suggested as well as the neuroinvasive potential of SARS-CoV-2. It is known that CoV infections are associated with an inflammation process related to the imbalance of the antioxidant system; cellular changes caused by oxidative stress contribute to brain tissue damage. Although anti-COVID-19 vaccines are under development, there is no specific treatment for COVID-19 and its clinical manifestations and complications; only supportive treatments with immunomodulators, anti-vascular endothelial growth factors, modulating drugs, statins, or nutritional supplements have been used. In the present work, we analyzed the potential of antioxidants as adjuvants for the treatment of COVID-19 and specifically their possible role in preventing or decreasing the neurological manifestations and neurological complications present in the disease.

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Molecular docking analysis of rutin reveals possible inhibition of SARS-CoV-2 vital proteins

Cited by 90 publications

References 43 publications

Theobroma cacao L. compounds: Theoretical study and molecular modeling as inhibitors of main SARS-CoV-2 protease

Theobroma cacao L. compounds: Theoretical study and molecular modeling as inhibitors of main SARS-CoV-2 protease

Flavonoids as potential phytotherapeutics to combat cytokine storm in SARS‐CoV‐2

Use of Antioxidants for the Neuro-Therapeutic Management of COVID-19

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