In Silico Solid State Perturbation for Solubility Improvement

ChemMedChem ◽  
2014 ◽  
Vol 9 (4) ◽  
pp. 724-726 ◽  
Author(s):  
Lars-Erik Briggner ◽  
Lars Kloo ◽  
Jan Rosdahl ◽  
Per H. Svensson
Keyword(s):  
Solid State ◽  
In Silico ◽  
Solubility Improvement

scholarly journals Cover Picture: Halogen and Hydrogen Bonding between (N -Halogeno)-succinimides and Pyridine Derivatives in Solution, the Solid State and In Silico (Chem. Eur. J. 22/2017)

2017 ◽  
Vol 23 (22) ◽  
pp. 5173-5173
Author(s):  
Vladimir Stilinović ◽  
Gordan Horvat ◽  
Tomica Hrenar ◽  
Vinko Nemec ◽  
Dominik Cinčić
Keyword(s):  
Hydrogen Bonding ◽  
Solid State ◽  
In Silico ◽  
Pyridine Derivatives

Spin state variability in Fe2+ complexes of substituted (2-(pyridin-2-yl)-1,10-phenanthroline) ligands as versatile terpyridine analogues

2017 ◽  
Vol 46 (19) ◽  
pp. 6218-6229 ◽  
Author(s):  
Holm Petzold ◽  
Paul Djomgoue ◽  
Gerald Hörner ◽  
Silvio Heider ◽  
Charles Lochenie ◽  
...  
Keyword(s):  
Solid State ◽  
Spin State ◽  
In Silico ◽  
Spin Crossover ◽  
Spin Crossover Complexes ◽  
Phenanthroline Ligands

Fe2+ spin crossover complexes [Fe(L)2]2+ (L = substituted (pyridin-2-yl)-1,10-phenanthroline) were prepared and SCO properties were investigated in solution and in the solid state by an experiment and in silico.

Solid-State Perturbation for Solubility Improvement: A Proof of Concept

ChemMedChem ◽  
2010 ◽  
Vol 6 (1) ◽  
pp. 60-62 ◽  
Author(s):  
Lars-Erik Briggner ◽  
Ramon Hendrickx ◽  
Lars Kloo ◽  
Jan Rosdahl ◽  
Per H. Svensson
Keyword(s):  
Solid State ◽  
Proof Of Concept ◽  
Solubility Improvement

scholarly journals Halogen and Hydrogen Bonding between (N -Halogeno)-succinimides and Pyridine Derivatives in Solution, the Solid State and in Silico

2017 ◽  
Vol 23 (22) ◽  
pp. 5175-5175 ◽  
Author(s):  
Vladimir Stilinović ◽  
Gordan Horvat ◽  
Tomica Hrenar ◽  
Vinko Nemec ◽  
Dominik Cinčić
Keyword(s):  
Hydrogen Bonding ◽  
Solid State ◽  
In Silico ◽  
Pyridine Derivatives

Halogen and Hydrogen Bonding between (N-Halogeno)-succinimides and Pyridine Derivatives in Solution, the Solid State and In Silico

2017 ◽  
Vol 23 (22) ◽  
pp. 5244-5257 ◽  
Author(s):  
Vladimir Stilinović ◽  
Gordan Horvat ◽  
Tomica Hrenar ◽  
Vinko Nemec ◽  
Dominik Cinčić
Keyword(s):  
Hydrogen Bonding ◽  
Solid State ◽  
In Silico ◽  
Pyridine Derivatives

Xanthenone-based hydrazones as potent α-glucosidase inhibitors: Synthesis, solid state self-assembly and in silico studies

2019 ◽  
Vol 84 ◽  
pp. 372-383 ◽  
Author(s):  
Qamar-un-Nisa Tariq ◽  
Sana Malik ◽  
Ajmal Khan ◽  
Muhammad Moazzam Naseer ◽  
Shafi Ullah Khan ◽  
...  
Keyword(s):  
Solid State ◽  
Self Assembly ◽  
In Silico ◽  
Glucosidase Inhibitors ◽  
In Silico Studies

Isolation, Solid-state Structure Determination, In Silico and In Vitro Anticancer Evaluation of an Indole Amino Acid Alkaloid L-Abrine

2019 ◽  
Vol 19 (9) ◽  
pp. 707-715
Author(s):  
Subrata Laskar ◽  
Omar Espino ◽  
Debasish Bandyopadhyay
Keyword(s):  
Solid State ◽  
In Silico ◽  
Human Cancer ◽  
Human Cancer Cell ◽  
State Structure ◽  
White Variety ◽  
X Ray ◽  
Human Cancer Cell Lines ◽  
Abrus Precatorius

Background: Abrus precatorius Linn. (Kunch in Bengali) is widely spread in tropical and sub-tropical regions. It is a typical plant species which is well-known simultaneously as folk medicine and for its toxicity. Objective: Phytoceutical investigation of the white variety seeds of Abrus precatorius Linn. Methods: Traditional extraction, separation, isolation, and purification processes were followed. The structure was elucidated by various spectral analyses and the solid-state structure of this indolealkaloid was determined by X-ray crystallographic analysis. Docking interactions of L-abrine had been studied against ten major proteins, responsible for various types of cancers. In silico studies were done by Schrödinger Maestro, AutoDock4, PyMOL and AutoDock Vina. The protein structures were downloaded from Protein Data Bank. Sulforhodamine B (SRB) colorimetric assay was used for in vitro anticancer evaluation against four human cancer cell lines. Results: An indole-containing unusual amino acid alkaloid had been isolated from the white variety seeds of Abrus precatorius Linn. In silico docking studies demonstrated significant antiproliferative activity against four human cancer cell lines. Conclusion: The solid-state zwitterion structure of the indole-containing alkaloid (α-methylamino- β-indolepropionic acid, L-abrine) has been confirmed for the first time by X-ray crystallography. Highly promising in silico and in vitro results indicate that L-abrine may find its space in future anticancer drug discovery research.

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