scholarly journals In silico predictions; in vivo veritas

10.1038/9833 ◽  
1999 ◽  
Vol 17 (6) ◽  
pp. 533-534 ◽  
Author(s):  
Anne S. De Groot ◽  
Frank G. Rothman
Keyword(s):  
In Silico ◽  
In Silico Predictions

scholarly journals Comparing in vivo data and in silico predictions for acute effects assessment of biocidal active substances and metabolites for aquatic organisms

2020 ◽  
Vol 205 ◽  
pp. 111291
Author(s):  
María Blázquez ◽  
Oscar Andreu-Sánchez ◽  
Irati Ranero ◽  
María Luisa Fernández-Cruz ◽  
Emilio Benfenati
Keyword(s):  
In Silico ◽  
Aquatic Organisms ◽  
Acute Effects ◽  
In Silico Predictions ◽  
Active Substances ◽  
Effects Assessment

Solidified SNEDDS of loratadine: formulation using hydrophilic and hydrophobic grades of Aerosil®, pharmacokinetic evaluations and in vivo–in silico predictions using GastroPlus™

RSC Advances ◽  
2016 ◽  
Vol 6 (4) ◽  
pp. 3099-3116 ◽  
Author(s):  
Samridhi Verma ◽  
Sandeep Kumar Singh ◽  
Priya Ranjan Prasad Verma
Keyword(s):  
In Silico ◽  
In Silico Predictions ◽  
Biopharmaceutical Properties

Hydrophilic and hydrophobic grades of Aerosil® were employed to develop solid-SNEDDS of loratadine and evaluated for their influence on powder, physicochemical and biopharmaceutical properties.

scholarly journals Segmental-Dependent Intestinal Drug Permeability: Development and Model Validation of In Silico Predictions Guided by In Vivo Permeability Values

2019 ◽  
Vol 108 (1) ◽  
pp. 316-325 ◽  
Author(s):  
Omri Wolk ◽  
Milica Markovic ◽  
Daniel Porat ◽  
Noa Fine-Shamir ◽  
Moran Zur ◽  
...  
Keyword(s):  
Model Validation ◽  
In Silico ◽  
Drug Permeability ◽  
In Silico Predictions

scholarly journals Combined in silico, ex vivo, and in vivo Assessment of L-17, a Thiadiazine Derivative With Putative Neuroprotective and Antidepressant-Like Effects

2021 ◽  
Author(s):  
Alexey Sarapultsev ◽  
Pavel Vassiliev ◽  
Daniil Grinchii ◽  
Alexander Kiss ◽  
Mojmír Mach ◽  
...  
Keyword(s):  
Reuptake Inhibitor ◽  
In Silico ◽  
Ex Vivo ◽  
Brain Area ◽  
Antidepressant Drugs ◽  
Neural Mechanism ◽  
Central Nucleus ◽  
In Vivo Electrophysiology ◽  
In Silico Predictions

L-17 is a thiadiazine derivative with putative anti-inflammatory, neuroprotective, and antidepressant-like properties. In this study, we applied combined in silico, ex vivo, and in vivo electrophysiology techniques to reveal the potential mechanism of action of L-17. PASS 10.4 Professional Extended software suggested that L-17 might have pro-cognitive, antidepressant, and antipsychotic effects. Docking energy assessment with AutoDockVina predicted that the binding affinities of L-17 to the serotonin transporter (SERT) and serotonin receptors 3 and 1A (5-HT3 and 5-HT1A) receptors are compatible to the selective serotonin reuptake inhibitor (SSRI) fluoxetine and selective antagonists of 5-HT3 and 5-HT1A receptors, granisetron and WAY100135, respectively. Acute pre-treatment with L-17 robustly increased c-Fos immunoreactivity in the amygdala (central nucleus), suggesting increased neuronal excitability in this brain area after L-17 administration. Acute L-17 also dose-dependently inhibited of 5-HT neurons of the dorsal raphe nucleus (DRN). This inhibition was partially reversed by subsequent administration of WAY100135, suggesting the involvement of extracellular 5-HT. Based on in silico predictions, c-Fos immunohistochemistry, and in vivo electrophysiology, we suggest that L-17 is a potent 5-HT reuptake inhibitor and/or partial 5-HT1A receptor antagonist. Thus, L-17 might be a representative of a new class of antidepressant drugs. Since L-17 also possesses neuro- and cardio-protective properties, it can be useful in post-stroke and post-myocardial infarction (MI) depression. In general, combined in silico predictions and ex vivo neurochemical and in vivo electrophysiological assessment might be a useful strategy for early preclinical assessment of the affectivity and neural mechanism in action of the novel CNS drugs.

Mechanisms of action of antihyperglycemic mexicanolides isolated from Swietenia humillis: in vivo and in silico approaches

Planta Medica ◽  
2016 ◽  
Vol 81 (S 01) ◽  
pp. S1-S381 ◽  
Author(s):  
B Ovalle-Magallanes ◽  
A Madariaga-Mazón ◽  
A Navarrete ◽  
R Mata
Keyword(s):  
In Silico ◽  
Mechanisms Of Action

3D mapping and in silico predictions of the DEHAL1 enzyme as a tool to discriminate pathogenic mutations from non-functional variants in hypothyroidism

2019 ◽  
Author(s):  
Garcia-Gimenez Jorge ◽  
Gonzalez Wong Angel ◽  
Gonzalez-Guerrero Cristian ◽  
Iglesias Ainhoa ◽  
Styrers Emily ◽  
...  
Keyword(s):  
In Silico ◽  
3D Mapping ◽  
Functional Variants ◽  
Pathogenic Mutations ◽  
In Silico Predictions

Ruthenium Complexes for 1- and 2-Photon Photodynamic Therapy: From In Silico Prediction to In Vivo Applications

2020 ◽  
Author(s):  
Johannes Karges ◽  
Shi Kuang ◽  
Federica Maschietto ◽  
Olivier Blacque ◽  
Ilaria Ciofini ◽  
...  
Keyword(s):  
Photodynamic Therapy ◽  
In Silico ◽  
Aqueous Solubility ◽  
The Body ◽  
Photon Absorption ◽  
Multicellular Tumor Spheroids ◽  
Spectral Window ◽  
Photon Excitation ◽  
Polypyridine Complexes

<div>The use of photodynamic therapy (PDT) against cancer has received increasing attention overthe recent years. However, the application of the currently approved photosensitizers (PSs) is somehow limited by their poor aqueous solubility, aggregation, photobleaching and slow clearance from the body. To overcome these limitations, there is a need for the development of new classes of PSs with ruthenium(II) polypyridine complexes currently gaining momentum. However, these compounds generally lack significant absorption in the biological spectral window, limiting their application to treat deep-seated or large tumors. To overcome this drawback, ruthenium(II) polypyridine complexes designed in silico with (E,E’)-4,4´-bisstyryl 2,2´-bipyridine ligands showed impressive 1- and 2-Photon absorption up to a magnitude higher than the ones published so far. While non-toxic in the dark, these compounds were found phototoxic in various 2D monolayer cells, 3D multicellular tumor spheroids and be able to eradicate a multiresistant tumor inside a mouse model upon clinically relevant 1-Photon and 2 Photon excitation.</div>

Recent In Vitro and In Silico Advances in the Understanding of Intranasal Drug Delivery

2020 ◽  
Vol 26 ◽  
Author(s):  
John Chen ◽  
Andrew Martin ◽  
Warren H. Finlay
Keyword(s):  
Drug Delivery ◽  
In Silico ◽  
Local Drug Delivery ◽  
In Vivo Studies ◽  
Intranasal Drug Delivery ◽  
Nasal Sprays ◽  
In Silico Studies ◽  
Drug Delivery Devices

Background: Many drugs are delivered intranasally for local or systemic effect, typically in the form of droplets or aerosols. Because of the high cost of in vivo studies, drug developers and researchers often turn to in vitro or in silico testing when first evaluating the behavior and properties of intranasal drug delivery devices and formulations. Recent advances in manufacturing and computer technologies have allowed for increasingly realistic and sophisticated in vitro and in silico reconstructions of the human nasal airways. Objective: To perform a summary of advances in understanding of intranasal drug delivery based on recent in vitro and in silico studies. Conclusion: The turbinates are a common target for local drug delivery applications, and while nasal sprays are able to reach this region, there is currently no broad consensus across the in vitro and in silico literature concerning optimal parameters for device design, formulation properties and patient technique which would maximize turbinate deposition. Nebulizers are able to more easily target the turbinates, but come with the disadvantage of significant lung deposition. Targeting of the olfactory region of the nasal cavity has been explored for potential treatment of central nervous system conditions. Conventional intranasal devices, such as nasal sprays and nebulizers, deliver very little dose to the olfactory region. Recent progress in our understanding of intranasal delivery will be useful in the development of the next generation of intranasal drug delivery devices.

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