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

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 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 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>

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.

Gold-Aptamer-Nanoconstructs Engineered to Detect Conserved Enteroviral Nucleic Acid Sequences

2019 ◽  
Author(s):  
Veeren Chauhan ◽  
Mohamed M Elsutohy ◽  
C Patrick McClure ◽  
Will Irving ◽  
Neil Roddis ◽  
...  
Keyword(s):  
Nucleic Acid ◽  
In Silico ◽  
Point Of Care ◽  
Lateral Flow ◽  
Nucleic Acid Sequence ◽  
In Silico Screening ◽  
Lateral Flow Assays ◽  
Life Threatening ◽  
Software And Hardware ◽  
Nucleic Acid Sequences

<p>Enteroviruses are a ubiquitous mammalian pathogen that can produce mild to life-threatening disease. Bearing this in mind, we have developed a rapid, accurate and economical point-of-care biosensor that can detect a nucleic acid sequences conserved amongst 96% of all known enteroviruses. The biosensor harnesses the physicochemical properties of gold nanoparticles and aptamers to provide colourimetric, spectroscopic and lateral flow-based identification of an exclusive enteroviral RNA sequence (23 bases), which was identified through in silico screening. Aptamers were designed to demonstrate specific complementarity towards the target enteroviral RNA to produce aggregated gold-aptamer nanoconstructs. Conserved target enteroviral nucleic acid sequence (≥ 1x10<sup>-7</sup> M, ≥1.4×10<sup>-14</sup> g/mL), initiates gold-aptamer-nanoconstructs disaggregation and a signal transduction mechanism, producing a colourimetric and spectroscopic blueshift (544 nm (purple) > 524 nm (red)). Furthermore, lateral-flow-assays that utilise gold-aptamer-nanoconstructs were unaffected by contaminating human genomic DNA, demonstrated rapid detection of conserved target enteroviral nucleic acid sequence (< 60 s) and could be interpreted with a bespoke software and hardware electronic interface. We anticipate our methodology will translate in-silico screening of nucleic acid databases to a tangible enteroviral desktop detector, which could be readily translated to related organisms. This will pave-the-way forward in the clinical evaluation of disease and complement existing strategies at overcoming antimicrobial resistance.</p>

In-silico Analyses of Natural Products on Leishmania Enzyme Targets

2015 ◽  
Vol 15 (3) ◽  
pp. 253-269 ◽  
Author(s):  
L. Scotti ◽  
H. Ishiki ◽  
F.J.B. Mendonca ◽  
M.S. Silva ◽  
M.T. Scotti
Keyword(s):  
Natural Products ◽  
In Silico ◽  
In Silico Analyses
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