In silico approach of secondary metabolites from Brazilian herbal medicines to search for potential drugs against <scp>SARS‐CoV</scp>‐2

Amparo, Tatiane Roquete; Seibert, Janaína Brandão; Almeida, Tamires Cunha; Costa, Fernanda Senna Ferreira; Silveira, Benila Maria; Silva, Glenda Nicioli da; Santos, Orlando David Henrique dos; Souza, Gustavo Henrique Bianco de

doi:10.1002/ptr.7097

Cited by 10 publications

(6 citation statements)

References 81 publications

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“…35,36 Another research, including Brazilian, Peruvian, and Mexican herbal medicines from the American continent were also reported for having potential against SARS-CoV-2. [37][38][39] Another point of view, numerous African medicinal plants were reported by researchers. [40][41][42][43] Our former study revealed that an herbal combination of Moringa oleifera and Curcuma longa could be an antiviral agent via dual inhibitors pathway for SARS-CoV-2.…”

Section: Resultsmentioning

confidence: 99%

Bioactive Compounds from Mangosteen (Garcinia mangostana L.) as an Antiviral Agent via Dual Inhibitor Mechanism against SARSCoV- 2: An In Silico Approach

Ansori¹,

Kharisma²,

Parikesit³

et al. 2022

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Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is the virus that causes COVID-19 which is responsible for respiratory illness infection in humans. The virus was first identified in China in 2019 and later spread to other countries worldwide. This study aims to identify the bioactive compounds from mangosteen (Garcinia mangostana L.) as an antiviral agent via dual inhibitor mechanisms against two SARS-CoV-2 proteases through the in silico approach. The three-dimensional structure of various bioactive compounds of mangosteen from the database was examined. Furthermore, all the target compounds were analyzed for drug, antiviral activity prediction, virtual screening, molecular interactions, and threedimensional structure visualization. It aimed to determine the potential of the bioactive compounds from mangosteen that can serve as antiviral agents to fight SARS-CoV-2. Results showed that the bioactive compounds from mangosteen have the prospective to provide antiviral agents that contradict the virus via dual inhibitory mechanisms. In summary, the binding of the various bioactive compounds from mangosteen results in low binding energy and is expected to have the ability to induce any activity of the target protein binding reaction. Therefore, it allows various bioactive compounds from mangosteen to act as dual inhibitory mechanisms for COVID-19 infection.

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Section: Resultsmentioning

confidence: 99%

Bioactive Compounds from Mangosteen (Garcinia mangostana L.) as an Antiviral Agent via Dual Inhibitor Mechanism against SARSCoV- 2: An In Silico Approach

Ansori¹,

Kharisma²,

Parikesit³

et al. 2022

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show abstract

“…It was exhibited that rutin has some inhibitory effect on SARS-CoV-2 proteins . Phytochemicals from the traditional medicines were also investigated by docking, such as those from traditional Himalayan medicinal plants, Indian traditional medicinal plants, − Chinese traditional medicines, and Brazilian herbal medicines …”

Section: Methods and Approachesmentioning

confidence: 99%

“…318 Phytochemicals from the traditional medicines were also investigated by docking, such as those from traditional Himalayan medicinal plants, 319 Indian traditional medicinal plants, 320−333 Chinese traditional medicines, 334 and Brazilian herbal medicines. 335 Targeting Mpro, S protein, and RdRp, Parvez et al 298 studied some plant metabolites. Maurya et al 336 investigated yashtimadhu (glycyrrhiza glabra) active phytochemicals, and Alexpandi et al 337 simulated quinoline-based inhibitors.…”

Section: Orf9bmentioning

confidence: 99%

Methodology-Centered Review of Molecular Modeling, Simulation, and Prediction of SARS-CoV-2

Gao¹,

Wang²,

Chen³

et al. 2022

Chem. Rev.

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Despite tremendous efforts in the past two years, our understanding of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), virus–host interactions, immune response, virulence, transmission, and evolution is still very limited. This limitation calls for further in-depth investigation. Computational studies have become an indispensable component in combating coronavirus disease 2019 (COVID-19) due to their low cost, their efficiency, and the fact that they are free from safety and ethical constraints. Additionally, the mechanism that governs the global evolution and transmission of SARS-CoV-2 cannot be revealed from individual experiments and was discovered by integrating genotyping of massive viral sequences, biophysical modeling of protein–protein interactions, deep mutational data, deep learning, and advanced mathematics. There exists a tsunami of literature on the molecular modeling, simulations, and predictions of SARS-CoV-2 and related developments of drugs, vaccines, antibodies, and diagnostics. To provide readers with a quick update about this literature, we present a comprehensive and systematic methodology-centered review. Aspects such as molecular biophysics, bioinformatics, cheminformatics, machine learning, and mathematics are discussed. This review will be beneficial to researchers who are looking for ways to contribute to SARS-CoV-2 studies and those who are interested in the status of the field.

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“…A review of secondary metabolites related to Brazilian herbal medicines followed by in silico evaluations indicated 19 potential anti‐SARS‐CoV‐2 compounds, mainly triterpenes and phenolic compounds. The indicated compounds showed a high affinity with proteins considered as the main molecular targets against SARS‐CoV‐2 (Amparo et al, 2021 ).…”

Section: Traditional Medicinementioning

confidence: 99%

“…The indicated compounds showed a high affinity with proteins considered as the main molecular targets against SARS-CoV-2 (Amparo et al, 2021).…”

mentioning

confidence: 99%

Phytocompounds and COVID‐19: Two years of knowledge

Pagano

2022

Phytotherapy Research

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In silico approach of secondary metabolites from Brazilian herbal medicines to search for potential drugs against SARS‐CoV‐2

Cited by 10 publications

References 81 publications

Bioactive Compounds from Mangosteen (Garcinia mangostana L.) as an Antiviral Agent via Dual Inhibitor Mechanism against SARSCoV- 2: An In Silico Approach

Bioactive Compounds from Mangosteen (Garcinia mangostana L.) as an Antiviral Agent via Dual Inhibitor Mechanism against SARSCoV- 2: An In Silico Approach

Methodology-Centered Review of Molecular Modeling, Simulation, and Prediction of SARS-CoV-2

Phytocompounds and COVID‐19: Two years of knowledge

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