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.

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 Natural AMPK Activators in Cardiovascular Disease Prevention

2022 ◽  
Vol 12 ◽  
Author(s):  
Reza Heidary Moghaddam ◽  
Zeinab Samimi ◽  
Sedigheh Asgary ◽  
Pantea Mohammadi ◽  
Soroush Hozeifi ◽  
...  
Keyword(s):  
Natural Products ◽  
Herbal Medicines ◽  
Relevant Information ◽  
Ampk Signaling ◽  
Cardiometabolic Disorders ◽  
Regulatory Effects ◽  
Therapeutic Tools ◽  
Novel Therapeutic Strategies ◽  
Cardiovascular Therapeutics

Cardiovascular diseases (CVD), as a life-threatening global disease, is receiving worldwide attention. Seeking novel therapeutic strategies and agents is of utmost importance to curb CVD. AMP-activated protein kinase (AMPK) activators derived from natural products are promising agents for cardiovascular drug development owning to regulatory effects on physiological processes and diverse cardiometabolic disorders. In the past decade, different therapeutic agents from natural products and herbal medicines have been explored as good templates of AMPK activators. Hereby, we overviewed the role of AMPK signaling in the cardiovascular system, as well as evidence implicating AMPK activators as potential therapeutic tools. In the present review, efforts have been made to compile and update relevant information from both preclinical and clinical studies, which investigated the role of natural products as AMPK activators in cardiovascular therapeutics.

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 QSAR-Based Virtual Screening of Natural Products Database for Identification of Potent Antimalarial Hits

Biomolecules ◽  
2021 ◽  
Vol 11 (3) ◽  
pp. 459
Author(s):  
Letícia Tiburcio Ferreira ◽  
Joyce V. B. Borba ◽  
José Teófilo Moreira-Filho ◽  
Aline Rimoldi ◽  
Carolina Horta Andrade ◽  
...  
Keyword(s):  
Natural Products ◽  
Virtual Screening ◽  
Low Income ◽  
In Silico ◽  
Biologically Active ◽  
Drug Resistant ◽  
Quantitative Structure ◽  
Physiologically Based Pharmacokinetic ◽  
Physiologically Based

With about 400,000 annual deaths worldwide, malaria remains a public health burden in tropical and subtropical areas, especially in low-income countries. Selection of drug-resistant Plasmodium strains has driven the need to explore novel antimalarial compounds with diverse modes of action. In this context, biodiversity has been widely exploited as a resourceful channel of biologically active compounds, as exemplified by antimalarial drugs such as quinine and artemisinin, derived from natural products. Thus, combining a natural product library and quantitative structure–activity relationship (QSAR)-based virtual screening, we have prioritized genuine and derivative natural compounds with potential antimalarial activity prior to in vitro testing. Experimental validation against cultured chloroquine-sensitive and multi-drug-resistant P. falciparum strains confirmed the potent and selective activity of two sesquiterpene lactones (LDT-597 and LDT-598) identified in silico. Quantitative structure–property relationship (QSPR) models predicted absorption, distribution, metabolism, and excretion (ADME) and physiologically based pharmacokinetic (PBPK) parameters for the most promising compound, showing that it presents good physiologically based pharmacokinetic properties both in rats and humans. Altogether, the in vitro parasite growth inhibition results obtained from in silico screened compounds encourage the use of virtual screening campaigns for identification of promising natural compound-based antimalarial molecules.

scholarly journals In silico screening of Chinese herbal medicines with the potential to directly inhibit 2019 novel coronavirus

2020 ◽  
Vol 18 (2) ◽  
pp. 152-158 ◽  
Author(s):  
Deng-hai Zhang ◽  
Kun-lun Wu ◽  
Xue Zhang ◽  
Sheng-qiong Deng ◽  
Bin Peng
Keyword(s):  
In Silico ◽  
Herbal Medicines ◽  
In Silico Screening ◽  
Chinese Herbal Medicines ◽  
Chinese Herbal ◽  
Novel Coronavirus

scholarly journals In Silico Screening of Isocitrate Lyase for Novel Anti-Buruli Ulcer Natural Products Originating from Africa

Molecules ◽  
2018 ◽  
Vol 23 (7) ◽  
pp. 1550 ◽  
Author(s):  
Samuel Kwofie ◽  
Bismark Dankwa ◽  
Emmanuel Odame ◽  
Francis Agamah ◽  
Lady Doe ◽  
...  
Keyword(s):  
Natural Products ◽  
In Silico ◽  
Isocitrate Lyase ◽  
Buruli Ulcer ◽  
In Silico Screening

Macromolecular Targets of Antiparasitic Germacranolide Sesquiterpenoids: An In Silico Investigation

2020 ◽  
Vol 23 (6) ◽  
pp. 477-503
Author(s):  
Phillip M. Arnston ◽  
William N. Setzer
Keyword(s):  
Natural Products ◽  
In Silico ◽  
Density Functional ◽  
Molecular Mechanisms ◽  
Neglected Tropical Diseases ◽  
Treatment Options ◽  
Protein Structures ◽  
Current Treatment ◽  
In Silico Screening ◽  
Protein Targets

Background: The parasitic protozoal infections leishmaniasis, human African trypanosomiasis, and Chagas disease are neglected tropical diseases that pose serious health risks for much of the world’s population. Current treatment options suffer from limitations, but plantderived natural products may provide economically advantageous therapeutic alternatives. Several germacranolide sesquiterpenoids have shown promising antiparasitic activities, but the mechanisms of activity have not been clearly established. Objective: The objective is to use in silico screening of known antiparasitic germacranolides against recognized protozoal protein targets in order to provide insight into the molecular mechanisms of activity of these natural products. Methods: Conformational analyses of the germacranolides were carried out using density functional theory, followed by molecular docking. A total of 88 Leishmania protein structures, 86 T. brucei protein structures, and 50 T. cruzi protein structures were screened against 27 antiparasitic germacranolides. Results: The in-silico screening has revealed which of the protein targets of Leishmania spp., Trypanosoma brucei, and Trypanosoma cruzi are preferred by the sesquiterpenoid ligands.

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