scholarly journals In Silico Screening of Natural Products Isolated from Mexican Herbal Medicines Against COVID-19

2020 ◽  
Author(s):  
Juan Carlos Gomez Verjan ◽  
Nadia Alejandra Rivero-Segyra
Keyword(s):  
Natural Products ◽  
Pharmacological Treatment ◽  
In Silico ◽  
Herbal Medicines ◽  
Potential Candidate ◽  
In Silico Screening ◽  
Active Compounds ◽  
High Affinity ◽  
Pbpk Simulation

<p>We performed a chemoinformatic screening with 100 compounds isolated from Mexican natural products to seek active molecules with the potential to be implemented in the pharmacological treatment of such disease (either as a drug itself or as an inspiring molecule to developed active compounds against SARS-CoV-2). We found ten compounds with leadlikeness and Lipinski's potential. However, after the docking and toxicoinformatic analysis, only Cichoriin was safe and docked with high affinity to the main targets of SARS-CoV-2. Additionally we performed a PBPK simulation which showed that this compound might reach acceptable levels in plasma and highest concentration in the lung when administered IV at 100 mg/Kg. Our work suggests that Cichoriin may be a potential candidate in treating severe COVID-19.</p>

scholarly journals In Silico Screening of Natural Products Isolated from Mexican Herbal Medicines Against COVID-19

2020 ◽  
Author(s):  
Juan Carlos Gomez Verjan ◽  
Nadia Alejandra Rivero-Segyra
Keyword(s):  
Natural Products ◽  
Pharmacological Treatment ◽  
In Silico ◽  
Herbal Medicines ◽  
Potential Candidate ◽  
In Silico Screening ◽  
Active Compounds ◽  
High Affinity ◽  
Pbpk Simulation

<p>We performed a chemoinformatic screening with 100 compounds isolated from Mexican natural products to seek active molecules with the potential to be implemented in the pharmacological treatment of such disease (either as a drug itself or as an inspiring molecule to developed active compounds against SARS-CoV-2). We found ten compounds with leadlikeness and Lipinski's potential. However, after the docking and toxicoinformatic analysis, only Cichoriin was safe and docked with high affinity to the main targets of SARS-CoV-2. Additionally we performed a PBPK simulation which showed that this compound might reach acceptable levels in plasma and highest concentration in the lung when administered IV at 100 mg/Kg. Our work suggests that Cichoriin may be a potential candidate in treating severe COVID-19.</p>

scholarly journals In Silico Screening of Natural Products Isolated from Mexican Herbal Medicines against COVID-19

Biomolecules ◽  
2021 ◽  
Vol 11 (2) ◽  
pp. 216
Author(s):  
Nadia A. Rivero-Segura ◽  
Juan C. Gomez-Verjan
Keyword(s):  
Natural Products ◽  
In Silico ◽  
Herbal Medicines ◽  
In Silico Screening ◽  
Docking Analysis ◽  
Physiologically Based Pharmacokinetic ◽  
Important Challenge ◽  
Emodin Anthrone ◽  
Therapeutic Tools ◽  
Vaccine Distribution

The COVID-19 pandemic has already taken the lives of more than 2 million people worldwide, causing several political and socio-economic disturbances in our daily life. At the time of publication, there are non-effective pharmacological treatments, and vaccine distribution represents an important challenge for all countries. In this sense, research for novel molecules becomes essential to develop treatments against the SARS-CoV-2 virus. In this context, Mexican natural products have proven to be quite useful for drug development; therefore, in the present study, we perform an in silico screening of 100 compounds isolated from the most commonly used Mexican plants, against the SARS-CoV-2 virus. As results, we identify ten compounds that meet leadlikeness criteria (emodin anthrone, kaempferol, quercetin, aesculin, cichoriin, luteolin, matricin, riolozatrione, monocaffeoyl tartaric acid, aucubin). According to the docking analysis, only three compounds target the key proteins of SARS-CoV-2 (quercetin, riolozatrione and cichoriin), but only one appears to be safe (cichoriin). ADME (absorption, distribution, metabolism and excretion) properties and the physiologically based pharmacokinetic (PBPK) model show that cichoriin reaches higher lung levels (100 mg/Kg, IV); therefore, it may be considered in developing therapeutic tools.

In-silico screening and validation of high-affinity tetra-peptide inhibitor of Leishmania donovani O-acetyl serine sulfhydrylase (OASS)

2018 ◽  
Vol 37 (2) ◽  
pp. 481-492 ◽  
Author(s):  
Vishnu Kant ◽  
Saravanan Vijayakumar ◽  
Ganesh Chandra Sahoo ◽  
Vahab Ali ◽  
Kuljit Singh ◽  
...  
Keyword(s):  
In Silico ◽  
Leishmania Donovani ◽  
Peptide Inhibitor ◽  
In Silico Screening ◽  
High Affinity

scholarly journals A Statistical Analysis of an Effective Method to Conduct In Silico Screening for Active Compounds

2004 ◽  
Vol 4 (4) ◽  
pp. 121-132
Author(s):  
Keiji Kakumoto ◽  
Shota Yamanaka ◽  
Chikuma Hamada ◽  
Isao Yoshimura
Keyword(s):  
Statistical Analysis ◽  
In Silico ◽  
In Silico Screening ◽  
Active Compounds

In silico-screening of natural products for potential phosphodiesterase (PDE) 5A1 inhibitors

Planta Medica ◽  
2014 ◽  
Vol 80 (10) ◽  
Author(s):  
M Cunningham ◽  
A Chittiboyina ◽  
J Mikell ◽  
IA Khan
Keyword(s):  
Natural Products ◽  
In Silico ◽  
In Silico Screening

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

Molecules ◽  
2021 ◽  
Vol 26 (13) ◽  
pp. 3882
Author(s):  
Luis Daniel Goyzueta-Mamani ◽  
Haruna Luz Barazorda-Ccahuana ◽  
Karel Mena-Ulecia ◽  
Miguel Angel Chávez-Fumagalli
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
In Silico ◽  
High Stability ◽  
Native Plants ◽  
Binding Free Energy ◽  
Dynamics Simulation ◽  
Pharmacological Properties ◽  
Potential Candidate ◽  
In Silico Screening

(1) Background: The COVID-19 pandemic lacks treatments; for this reason, the search for potential compounds against therapeutic targets is still necessary. Bioinformatics tools have allowed the rapid in silico screening of possible new metabolite candidates from natural resources or repurposing known ones. Thus, in this work, we aimed to select phytochemical candidates from Peruvian plants with antiviral potential against three therapeutical targets of SARS-CoV-2. (2) Methods: We applied in silico technics, such as virtual screening, molecular docking, molecular dynamics simulation, and MM/GBSA estimation. (3) Results: Rutin, a compound present in Peruvian native plants, showed affinity against three targets of SARS-CoV-2. The molecular dynamics simulation demonstrated the high stability of receptor–ligand systems during the time of the simulation. Our results showed that the Mpro-Rutin system exhibited higher binding free energy than PLpro-Rutin and N-Rutin systems through MM/GBSA analysis. (4) Conclusions: Our study provides insight on natural metabolites from Peruvian plants with therapeutical potential. We found Rutin as a potential candidate with multiple pharmacological properties against SARS-CoV-2.

scholarly journals In silico screening of anti-inflammatory constituents with good drug-like properties from twigs of Cinnamomum cassia based on molecular docking and network pharmacology

2021 ◽  
Vol 18 (10) ◽  
pp. 2125-2131
Author(s):  
Qing Zhang ◽  
Ruolan Li ◽  
Jia Liu ◽  
Wei Peng ◽  
Yongxiang Gao ◽  
...  
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
Target Protein ◽  
Network Pharmacology ◽  
Active Constituent ◽  
In Silico Screening ◽  
Active Compounds ◽  
Target Proteins ◽  
Cinnamomum Cassia ◽  
Anti Inflammatory

Purpose: To investigate by in silico screening the anti-inflammatory constituents of Cinnamomum cassia twigs. Methods: Information on the constituents of C. cassia twigs was retrieved from the online Traditional Chinese Medicines (TCM) database and literature. Inflammation-related target proteins were identified from DrugBank, Online Mendelian Inheritance in Man (OMIM), Therapeutic Target Database (TTD), Genetic Association Database (GAD), and PharmGKB. The identified compounds were filtered by Lipinski’s rules with Discovery Studio software. The “Libdock” module was used to perform molecular docking; LibdockScores and default cutoff values for hydrogen bonds and van der Waals interactions were recorded. LibdockScores between the prototype ligand and target protein were set as the threshold; compounds with higher LibdockScores than threshold were regarded as active compounds. Cytoscape software was used to construct active constituent-target protein interaction networks. Results: Sixty-nine potential inflammatory constituents with good drug-like properties in C. cassia twigs were screened in silico based on molecular docking and network pharmacology analysis. JAK2, mPEGS-1, COX-2, IL-1β, and PPARγ were considered the five most important target proteins. Compounds such as methyl dihydromelilotoside, hierochin B, dihydromelilotoside, dehydrodiconiferyl alcohol, balanophonin, phenethyl (E)-3-[4-methoxyphenyl]-2-propenoate, quercetin, and luteolin each interacted with more than six of the selected target proteins. Conclusion: C. cassia twigs possess active compounds with good drug-like properties that can potentially be developed to treat inflammation with multi-components on multi-targets.

scholarly journals Recognition of Natural Products as Potential Inhibitors of COVID-19 Main Protease (Mpro): In-Silico Evidences

2020 ◽  
Vol 10 (5) ◽  
pp. 297-306 ◽  
Author(s):  
Rohan R. Narkhede ◽  
Ashwini V. Pise ◽  
Rameshwar S. Cheke ◽  
Sachin D. Shinde
Keyword(s):  
Natural Products ◽  
Molecular Docking ◽  
Antiviral Activity ◽  
Drug Development ◽  
In Silico ◽  
Herbal Remedies ◽  
Active Compounds ◽  
Main Protease ◽  
Future Drug ◽  
Potential Inhibitors

Abstract SARS-CoV-2 (2019-nCoV) emerged in 2019 and proliferated rapidly across the globe. Scientists are attempting to investigate antivirals specific to COVID-19 treatment. The 2019-nCoV and SARS-CoV utilize the same receptor of the host which is COVID-19 of the main protease (Mpro).COVID-19 caused by SARS-CoV-2 is burdensome to overcome by presently acquired antiviral candidates. So the objective and purpose of this work was to investigate the plants with reported potential antiviral activity. With the aid of in silico techniques such as molecular docking and druggability studies, we have proposed several natural active compounds including glycyrrhizin, bicylogermecrene, tryptanthrine, β-sitosterol, indirubin, indican, indigo, hesperetin, crysophanic acid, rhein, berberine and β-caryophyllene which can be encountered as potential herbal candidate exhibiting anti-viral activity against SARS-CoV-2. Promising docking outcomes have been executed which evidenced the worthy of these selected herbal remedies for future drug development to combat coronavirus disease. Graphic Abstract

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