In Silico Prediction of Aqueous Solubility Using Simple QSPR Models: The Importance of Phenol and Phenol-like Moieties

2012 ◽  
Vol 52 (11) ◽  
pp. 2950-2957 ◽  
Author(s):  
Jogoth Ali ◽  
Patrick Camilleri ◽  
Marc B. Brown ◽  
Andrew J. Hutt ◽  
Stewart B. Kirton
Keyword(s):  
In Silico ◽  
Aqueous Solubility ◽  
In Silico Prediction

In Silico Prediction of Aqueous Solubility: The Solubility Challenge

2009 ◽  
Vol 49 (11) ◽  
pp. 2572-2587 ◽  
Author(s):  
M. Hewitt ◽  
M. T. D. Cronin ◽  
S. J. Enoch ◽  
J. C. Madden ◽  
D. W. Roberts ◽  
...  
Keyword(s):  
In Silico ◽  
Aqueous Solubility ◽  
In Silico Prediction

In silico Prediction of Aqueous Solubility: a Comparative Study of Local and Global Predictive Models

2015 ◽  
Vol 34 (6-7) ◽  
pp. 417-430 ◽  
Author(s):  
Oleg A. Raevsky ◽  
Daniel E. Polianczyk ◽  
Veniamin Yu. Grigorev ◽  
Olga E. Raevskaja ◽  
John C. Dearden
Keyword(s):  
Comparative Study ◽  
Predictive Models ◽  
In Silico ◽  
Aqueous Solubility ◽  
In Silico Prediction

In Silico Prediction of Aqueous Solubility: A Multimodel Protocol Based on Chemical Similarity

2012 ◽  
Vol 9 (11) ◽  
pp. 3127-3135 ◽  
Author(s):  
Florent Chevillard ◽  
David Lagorce ◽  
Christelle Reynès ◽  
Bruno O. Villoutreix ◽  
Philippe Vayer ◽  
...  
Keyword(s):  
In Silico ◽  
Aqueous Solubility ◽  
In Silico Prediction ◽  
Chemical Similarity

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>

Speciation of cultivated temperate and tropical Pleurotus species –an in silico prediction using conserved sequences

2019 ◽  
Vol 28 (1) ◽  
Author(s):  
Anupam Barh ◽  
V P Sharma ◽  
Shwet Kamal ◽  
Mahantesh Shirur ◽  
Sudheer Kumar Annepu ◽  
...  
Keyword(s):  
In Silico ◽  
In Silico Prediction ◽  
Conserved Sequences ◽  
Pleurotus Species

In silico Discovery of Resveratrol Analogues as Potential Agents in Treatment of Metabolic Disorders

2019 ◽  
Vol 25 (35) ◽  
pp. 3776-3783
Author(s):  
Nebojša Pavlović ◽  
Maja Đanić ◽  
Bojan Stanimirov ◽  
Svetlana Goločorbin-Kon ◽  
Karmen Stankov ◽  
...  
Keyword(s):  
In Silico ◽  
Metabolic Disorders ◽  
Partial Agonist ◽  
Aqueous Solubility ◽  
Structural Similarity ◽  
Data Bank ◽  
Docking Studies ◽  
Binding Energies ◽  
Molegro Virtual Docker ◽  
Ppar Γ

Background: Resveratrol was demonstrated to act as partial agonist of PPAR-γ receptor, which opens up the possibility for its use in the treatment of metabolic disorders. Considering the poor bioavailability of resveratrol, particularly due to its low aqueous solubility, we aimed to identify analogues of resveratrol with improved pharmacokinetic properties and higher binding affinities towards PPAR-γ. Methods: 3D structures of resveratrol and its analogues were retrieved from ZINC database, while PPAR-γ structure was obtained from Protein Data Bank. Docking studies were performed using Molegro Virtual Docker software. Molecular descriptors relevant to pharmacokinetics were calculated from ligand structures using VolSurf+ software. Results: Using structural similarity search method, 56 analogues of resveratrol were identified and subjected to docking analyses. Binding energies were ranged from -136.69 to -90.89 kcal/mol, with 16 analogues having higher affinities towards PPAR-γ in comparison to resveratrol. From the calculated values of SOLY descriptor, 23 studied compounds were shown to be more soluble in water than resveratrol. However, only two tetrahydroxy stilbene derivatives, piceatannol and oxyresveratrol, had both better solubility and affinity towards PPAR-γ. These compounds also had more favorable ADME profile, since they were shown to be more metabolically stable and wider distributed in body than resveratrol. Conclusion: Piceatannol and oxyresveratrol should be considered as potential lead compounds for further drug development. Although experimental validation of obtained in silico results is required, this work can be considered as a step toward the discovery of new natural and safe drugs in treatment of metabolic disorders.

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