Antiviral Activity of Metabolites from Peruvian Plants against SARS-CoV-2: An In Silico Approach

Goyzueta-Mamani, Luis Daniel; Barazorda-Ccahuana, Haruna Luz; Mena-Ulecia, Karel; Chávez-Fumagalli, Miguel Á.

doi:10.3390/molecules26133882

Cited by 25 publications

(17 citation statements)

References 82 publications

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“…Compared with drug repurposing, screenings for hit compounds, either in vitro or in silico , incorporate a much larger scale of molecules including microbial metabolites, natural products and marine-derived bio-active compounds ( Cragg and Newman, 2013 ; Kumar et al, 2021 ; Quimque et al, 2021 ). Since the outbreak of COVID-19, the widespread use of combinatorial screening has revealed a large mount of hit compounds that specifically target SARS-CoV-2 PLpro ( Amin et al, 2021 ; Gogoi et al, 2021 ; Goyzueta-Mamani et al, 2021 ; Hajbabaie et al, 2021 ; Jade et al, 2021 ; Jamalan et al, 2021 ; Kumar et al, 2021 ; Li et al, 2021 ; Quimque et al, 2021 ; Rahul and Sarkar, 2021 ; Rudrapal et al, 2021 ; Stasiulewicz et al, 2021 ). Hits generated through the initial screens are further validated with an aim to choose the best ones to serve as leads for drug developments.…”

Section: Strategies In Plpro Inhibitor Developmentmentioning

confidence: 99%

Potential Inhibitors Targeting Papain-Like Protease of SARS-CoV-2: Two Birds With One Stone

2022

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Severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2), the pathogen of the Coronavirus disease-19 (COVID-19), is still devastating the world causing significant chaos to the international community and posing a significant threat to global health. Since the first outbreak in late 2019, several lines of intervention have been developed to prevent the spread of this virus. Nowadays, some vaccines have been approved and extensively administered. However, the fact that SARS-CoV-2 rapidly mutates makes the efficacy and safety of this approach constantly under debate. Therefore, antivirals are still needed to combat the infection of SARS-CoV-2. Papain-like protease (PLpro) of SARS-CoV-2 supports viral reproduction and suppresses the innate immune response of the host, which makes PLpro an attractive pharmaceutical target. Inhibition of PLpro could not only prevent viral replication but also restore the antiviral immunity of the host, resulting in the speedy recovery of the patient. In this review, we describe structural and functional features on PLpro of SARS-CoV-2 and the latest development in searching for PLpro inhibitors. Currently available inhibitors targeting PLpro as well as their structural basis are also summarized.

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Section: Strategies In Plpro Inhibitor Developmentmentioning

confidence: 99%

Potential Inhibitors Targeting Papain-Like Protease of SARS-CoV-2: Two Birds With One Stone

2022

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“…In addition, the beneficial effects of these metabolites have been reported by different authors. Rutin has shown an inhibitory effect on α-glucosidase, effective for the treatment of diabetes [ 68 ], an antiviral effect on SARS-CoV-2 [ 69 ], and anti-inflammatory [ 70 ] and anticarcinogenic properties [ 71 ]. The sterol brassicasterol has shown a dual anti-infective property against herpes simplex virus type 1 and Mycobacterium tuberculosis [ 72 ], an antiviral effect against human adenovirus [ 73 ], and an anti-tumoral [ 74 ] and potential application as an AD biomarker [ 75 ].…”

Section: Discussionmentioning

confidence: 99%

In Silico Analysis of Metabolites from Peruvian Native Plants as Potential Therapeutics against Alzheimer’s Disease

et al. 2022

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Background: Despite research on the molecular bases of Alzheimer’s disease (AD), effective therapies against its progression are still needed. Recent studies have shown direct links between AD progression and neurovascular dysfunction, highlighting it as a potential target for new therapeutics development. In this work, we screened and evaluated the inhibitory effect of natural compounds from native Peruvian plants against tau protein, amyloid beta, and angiotensin II type 1 receptor (AT1R) pathologic AD markers. Methods: We applied in silico analysis, such as virtual screening, molecular docking, molecular dynamics simulation (MD), and MM/GBSA estimation, to identify metabolites from Peruvian plants with inhibitory properties, and compared them to nicotinamide, telmisartan, and grapeseed extract drugs in clinical trials. Results: Our results demonstrated the increased bioactivity of three plants’ metabolites against tau protein, amyloid beta, and AT1R. The MD simulations indicated the stability of the AT1R:floribundic acid, amyloid beta:rutin, and tau:brassicasterol systems. A polypharmaceutical potential was observed for rutin due to its high affinity to AT1R, amyloid beta, and tau. The metabolite floribundic acid showed bioactivity against the AT1R and tau, and the metabolite brassicasterol showed bioactivity against the amyloid beta and tau. Conclusions: This study has identified molecules from native Peruvian plants that have the potential to bind three pathologic markers of AD.

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“…The receptor–ligand complexes were exceptionally stable during the simulation, according to the MD simulation. Based on MM/GBSA analysis, the Mpro–Rutin system has the highest negative binding free energy of −40.29 kcal/mol, followed by N‐Rutin (−27.01 kcal/mol) and PLpro‐Rutin (−11.70 kcal/mol) systems (Goyzueta‐Mamani et al, 2021 ).…”

Section: Search For Natural Antiviral Agents Against Sars‐cov ...mentioning

confidence: 99%

Antiviral effects of phytochemicals against severe acute respiratory syndrome coronavirus 2 and their mechanisms of action: A review

Jantan

Arshad

Septama³

et al. 2022

Phytotherapy Research

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The worldwide spreading of severe acute respiratory syndrome coronavirus 2 (SARS‐CoV‐2) has posed a serious threat to health, economic, environmental, and social aspects of human lives. Currently, there are no approved treatments that can effectively block the virus although several existing antimalarial and antiviral agents have been repurposed and allowed use during the pandemic under the emergency use authorization (EUA) status. This review gives an updated overview of the antiviral effects of phytochemicals including alkaloids, flavonoids, and terpenoids against the COVID‐19 virus and their mechanisms of action. Search for natural lead molecules against SARS‐CoV‐2 has been focusing on virtual screening and in vitro studies on phytochemicals that have shown great promise against other coronaviruses such as SARS‐CoV. Until now, there is limited data on in vivo investigations to examine the antiviral activity of plants in SARS‐CoV‐2‐infected animal models and the studies were performed using crude extracts. Further experimental and preclinical investigations on the in vivo effects of phytochemicals have to be performed to provide sufficient efficacy and safety data before clinical studies can be performed to develop them into COVID‐19 drugs. Phytochemicals are potential sources of new chemical leads for the development of safe and potent anti‐SARS‐CoV‐2 agents.

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Antiviral Activity of Metabolites from Peruvian Plants against SARS-CoV-2: An In Silico Approach

Cited by 25 publications

References 82 publications

Potential Inhibitors Targeting Papain-Like Protease of SARS-CoV-2: Two Birds With One Stone

Potential Inhibitors Targeting Papain-Like Protease of SARS-CoV-2: Two Birds With One Stone

In Silico Analysis of Metabolites from Peruvian Native Plants as Potential Therapeutics against Alzheimer’s Disease

Antiviral effects of phytochemicals against severe acute respiratory syndrome coronavirus 2 and their mechanisms of action: A review

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