Identification of potential inhibitors of SARS-CoV-2 papain-like protease from tropane alkaloids from Schizanthus porrigens: A molecular docking study

Alfaro, Marco; Alfaro, Ignacio; Angel, Constanza

doi:10.1016/j.cplett.2020.138068

Cited by 41 publications

(33 citation statements)

References 46 publications

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“…Schizanthine Z and schizanthine Y ( Figure 13 ) were able to recognize the protein through the interaction with Tyr164 and Tyr173 residues; meanwhile, schizanthine Y engaged an additional hydrogen bond with Tyr168. The in-vitro experiments are highly recommended [ 112 ].…”

Section: Resultsmentioning

confidence: 99%

Current Updates on Naturally Occurring Compounds Recognizing SARS-CoV-2 Druggable Targets

et al. 2021

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The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has been identified in China as the etiologic agent of the recent COVID-19 pandemic outbreak. Due to its high transmissibility, this virus quickly spread throughout the world, causing considerable health issues. The scientific community exerted noteworthy efforts to obtain therapeutic solutions for COVID-19, and new scientific networks were constituted. No certified drugs to efficiently inhibit the virus were identified, and the development of de-novo medicines requires approximately ten years of research. Therefore, the repurposing of natural products could be an effective strategy to handle SARS-CoV-2 infection. This review aims to update on current status of the natural occurring compounds recognizing SARS-CoV-2 druggable targets. Among the clinical trials actually recruited, some natural compounds are ongoing to examine their potential role to prevent and to treat the COVID-19 infection. Many natural scaffolds, including alkaloids, terpenes, flavonoids, and benzoquinones, were investigated by in-silico, in-vitro, and in-vivo approaches. Despite the large data set obtained by a computational approach, experimental evidences in most cases are not available. To fill this gap, further efforts to validate these results are required. We believe that an accurate investigation of naturally occurring compounds may provide insights for the potential treatment of COVID-19 patients.

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Section: Resultsmentioning

confidence: 99%

Current Updates on Naturally Occurring Compounds Recognizing SARS-CoV-2 Druggable Targets

et al. 2021

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“…Caffeine, nicotine [ 83 ], and pseudojervine [ 84 ] via the interaction with ACE2 and amaranthin [ 85 ], speciophylline, cadambine [ 86 ], schizanthine Z, and schizanthine Y [ 87 ] via the interaction with Mpro showed anti-SARS-CoV-2 activities. In addition to the aforementioned agents involved in the pathogenesis of SARS-CoV-2, calcium ions also have shown vital roles for the entry of SARS-CoV-2 to the host cells.…”

Section: Alkaloids As Potential Phytochemicals Against Sars-cov-2mentioning

confidence: 99%

Alkaloids as Potential Phytochemicals against SARS-CoV-2: Approaches to the Associated Pivotal Mechanisms

Majnooni

Fakhri

Bahrami

et al. 2021

Evidence-Based Complementary and Alternative Medicine

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Since its inception, the coronavirus disease 2019 (COVID-19) pandemic has infected millions of people around the world. Therefore, it is necessary to find effective treatments against Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2), as it is the viral source of COVID-19. Alkaloids are one of the most widespread plant-derived natural compounds with prominent antiviral effects. Accordingly, these phytochemicals have been promising candidates towards discovering effective treatments for COVID-19. Alkaloids have shown potential anti-SARS-CoV activities via inhibiting pathogenesis-associated targets of the Coronaviridae family that are required for the virus life cycle. In the current study, the chemistry, plant sources, and antiviral effects of alkaloids, as well as their anti-SARS-CoV-2 effect with related mechanisms, are reviewed towards discovering an effective treatment against COVID-19.

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“…It should be noted that the best candidate against COVID-19 is a compound (a hit molecule) that binds to the target (SARS-CoV-2 main protease) and has the desired effect. Thermodynamically, this is a compound with the highest possible binding energy expressed in terms of Gibbs free energy variation (∆G) [9,15]. This allows us to identify in this initial step 22 hits mainly: ligand 2 (7.49 kcal/mol), from ligand 8 (7.88 kcal/mol) to ligand 12 (8.17 kcal/mol), from ligand 14 (9.73 kcal/mol) to ligand 28 (10.70 kcal/ mol), and finally ligand 30 (7.81 kcal/mol).…”

Section: Energetics and Ligand-protein Interactionsmentioning

confidence: 99%

“…Currently, there are no specific treatments available for COVID-19 and several explorations relevant to the therapies of COVID-19 are becoming inadequate [12]. Consequently, other than vaccine development, academics and researchers have undertaken several strategies, by using on one hand traditional medicinal plants as possible alleviating drugs [13][14], and one the other hand by exploring in silico studies to pinpoint potential inhibitors from a set of secondary metabolites and other chemical compounds [15][16]. Nevertheless, it is worthy to mention that some studies have encountered the combinations of existing drug candidates (FDA approved drugs) involving anti -HIV drugs such as lopinavir/ritonavir, remdesivir, etc for therapeutic use against COVID-19 [17].…”

Section: Introductionmentioning

confidence: 99%

Computational analysis by molecular docking of thirty alkaloid compounds from medicinal plants as potent inhibitors of SARS-CoV-2 main protease

A¹,

Kilembe²,

Matondo³

et al. 2021

SDRP JACCMM

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Year 2020 has been highly affected by the COVID-19 outbreak. The urgent need for a potent and effective drug for the treatment of this malignancy put pressure on researchers and scientists worldwide to develop a potential drug or a vaccine to resist SARS-CoV-2 virus. We report in this paper the assessment of the efficiency of thirty alkaloid compounds derived from African medicinal plants against the SARS-CoV-2 main protease through molecular docking and bioinformatics approaches. The results revealed four potential inhibitors (ligands 18, 21, 23 and 24) with 12.26 kcal/mol being the highest binding energy. Additionally, in silico drug-likeness and ADMET (Absorption, Distribution, Metabolism, Excretion and Toxicity) properties for the four ligands showed a good predicted therapeutic profile of druggability, and fully obey the Lipinski's rule of five as well.

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Identification of potential inhibitors of SARS-CoV-2 papain-like protease from tropane alkaloids from Schizanthus porrigens: A molecular docking study

Abstract: Graphical abstract

Cited by 41 publications

References 46 publications

Current Updates on Naturally Occurring Compounds Recognizing SARS-CoV-2 Druggable Targets

Current Updates on Naturally Occurring Compounds Recognizing SARS-CoV-2 Druggable Targets

Alkaloids as Potential Phytochemicals against SARS-CoV-2: Approaches to the Associated Pivotal Mechanisms

Computational analysis by molecular docking of thirty alkaloid compounds from medicinal plants as potent inhibitors of SARS-CoV-2 main protease

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