Rutin as a Promising Inhibitor of Main Protease and Other Protein Targets of COVID-19: In Silico Study

Al-Zahrani, Ateeq Ahmed

doi:10.1177/1934578x20953951

Cited by 25 publications

(25 citation statements)

References 14 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%

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%

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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“…We also performed docking studies on lopinavir and Remdesivir as comparative standards. Moreover, we calculated the binding energy of phytochemical rutin found as the promising inhibitor of SARS-CoV-2 Mpro ( Al-Zahrani 2020 ). The calculated binding energy values are enlisted in Table 2 .…”

Section: Resultsmentioning

confidence: 99%

Docking-based virtual screening and identification of potential COVID-19 main protease inhibitors from brown algae

Rashid

Khalil

Khan

et al. 2021

South African Journal of Botany

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COVID-19 (SARS-CoV-2) is a viral disease that causes acute respiratory syndrome, which has increased the morbidity and mortality rate throughout the world. World Health Organization has declared this COVID-19 outbreak as pandemic and classified health emergency throughout the world. In the recent past, outbreaks of SARS and MERS have shown the interspecies transmission potential of coronaviruses and limitations of already prescribed drugs to overcome this global public health issue. Therefore, there is a dire need to identify a new regimen of targeted drugs from natural compounds having anti-COVID19 potential. This study aimed at screening 1018 brown algal natural compounds (many of them previously reported to have immunomodulatory effects) having probable anti-COVID19 potentials. The source compounds were extracted from MarinLit, a database dedicated to marine natural products and screened against COVID-19 main protease. The top seven compounds were further analysed, and their interactions with the active site were visualized. This study will further warrant screening the potent compounds against the virus in in-vitro conditions.

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“…QRK optimization parameters were obtained as 200 bar pressure, 35 °C temperature, 0.30 mm particle size and 3 l/min CO 2 flow rate, 8% w/w co-solvent ratio, and 120-min extraction period. There are scientific studies showing that rutin is more effective than lopinavir, which is used as a drug against COVID 19 virus (Al-Zahrani 2020 ). The rutin content of Pinus brutia pinecone was found by Soxhlet and Sc-CO 2 methods as 57.19 ± 3.81 µg/g and 14.75 ± 1.08 µg/g, respectively.…”

Section: Discussionmentioning

confidence: 99%

“…Rutin (vitamin P) was reported to be a compound that inhibits the viability of ovarian cancer cells and induces apoptosis by endoplasmic reticulum stress signaling pathways (Zhao et al 2017 ). In a current silico study, it has been shown that rutin can be used more successfully in the treatment of Covid 19 by inhibiting the main protease on the surface of the COVID 19 virus (Al-Zahrani 2020 ). Quercetin has been identified as the most active flavonoid.…”

Section: Introductionmentioning

confidence: 99%

Extraction and quantification of some valuable flavonoids from pinecone of Pinus brutia via Soxhlet and Supercritical CO2 extraction: a comparison study

2021

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Graphic abstract In this study, the extraction of oil from pinecone of Pinus brutia was evaluated by supercritical CO 2 (Sc-CO 2 ) and Soxhlet extraction methods. The quercetin, rutin and kaempferol (QRK) contents of oil were analyzed one by one via HPLC. The rutin compound investigated in this study has the potential to be a drug against the COVID 19 virus. SEM and BET analysis were performed to observe the structural change and increase in surface area after Sc-CO 2 extraction. The operating conditions were investigated in the range of 35–65 °C temperatures, 140–220 bar of pressures, 0.30–1.00 mm of mean particle sizes, 3–7 l/min of CO 2 flow rates, 0–8% w/w co-solvent and 30–150 min extraction periods. When the results obtained by the Sc-CO 2 method were compared with the results of Soxhlet extraction method, the maximum recovery of total QRK was found 4.18% in co-solvent-free studies and 30.94% in co-solvent-added Sc-CO 2 studies. Sc-CO 2 extraction results of Q, R, and K were found as 14.75 ± 1.08 µg/g, 14.23 ± 1.27 µg/g, and 15.70 ± 1.13 µg/g pinecone, respectively. Soxhlet extraction results of Q, R, and K were found as 36.43 ± 2.26 μg/g, 57.19 ± 3.81 μg/g, and 50.80 ± 2.79 μg/g pinecone, respectively. The maximum amount of QRK was found as 44.68 ± 2.89 μg/g pinecone by Sc-CO 2 method via adding 8% ethanol by mass and as 144.42 ± 5.39 μg/g pinecone by Soxhlet method. According to the reference Soxhlet method efficiency, the Sc-CO 2 extraction recovery was found as 30.94%. Supplementary Information The online version contains supplementary material available at 10.1007/s11696-021-01644-5.

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Rutin as a Promising Inhibitor of Main Protease and Other Protein Targets of COVID-19: In Silico Study

Cited by 25 publications

References 14 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

Docking-based virtual screening and identification of potential COVID-19 main protease inhibitors from brown algae

Extraction and quantification of some valuable flavonoids from pinecone of Pinus brutia via Soxhlet and Supercritical CO2 extraction: a comparison study

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