Inhibitors of the P450 enzymes aromatase and lyase. Crystallographic and molecular modeling studies suggest structural features of pyridylacetic acid derivatives responsible for differences in enzyme inhibitory activity

1990 ◽  
Vol 33 (11) ◽  
pp. 3055-3060 ◽  
Author(s):  
Charles A. Laughton ◽  
Stephen Neidle
Keyword(s):  
Molecular Modeling ◽  
Inhibitory Activity ◽  
Structural Features ◽  
Modeling Studies ◽  
Molecular Modeling Studies

Selective Inhibitory Activity against MAO and Molecular Modeling Studies of 2-Thiazolylhydrazone Derivatives

2007 ◽  
Vol 50 (4) ◽  
pp. 707-712 ◽  
Author(s):  
Franco Chimenti ◽  
Elias Maccioni ◽  
Daniela Secci ◽  
Adriana Bolasco ◽  
Paola Chimenti ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Inhibitory Activity ◽  
Modeling Studies ◽  
Molecular Modeling Studies

Novel hydrazido benzenesulfonamides-isatin conjugates: Synthesis, carbonic anhydrase inhibitory activity and molecular modeling studies

2018 ◽  
Vol 157 ◽  
pp. 28-36 ◽  
Author(s):  
Mahmoud F. Abo-Ashour ◽  
Wagdy M. Eldehna ◽  
Alessio Nocentini ◽  
Hany S. Ibrahim ◽  
Silvia Bua ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Carbonic Anhydrase ◽  
Inhibitory Activity ◽  
Modeling Studies ◽  
Molecular Modeling Studies

Acetylcholinesterase inhibitory activity of Ocotea pomaderroides extracts: HPLC-MS/MS characterization and molecular modeling studies

2020 ◽  
pp. 1-5
Author(s):  
Isabella M. A. Reis ◽  
Dayse S. A. Cassiano ◽  
Rodrigo S. Conceição ◽  
Humberto F. de Freitas ◽  
Samuel S. da R. Pita ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Inhibitory Activity ◽  
Acetylcholinesterase Inhibitory Activity ◽  
Modeling Studies ◽  
Molecular Modeling Studies

scholarly journals In Silico Study, Physicochemical, and In Vitro Lipase Inhibitory Activity of α,β-Amyrenone Inclusion Complexes with Cyclodextrins

2021 ◽  
Vol 22 (18) ◽  
pp. 9882
Author(s):  
Luana Carvalho de Oliveira ◽  
Danielle Lima Bezerra de Menezes ◽  
Valéria Costa da Silva ◽  
Estela Mariana Guimarães Lourenço ◽  
Paulo Henrique Santana Miranda ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Inclusion Complexes ◽  
Lipase Activity ◽  
Inhibitory Activity ◽  
In Silico ◽  
Pharmaceutical Preparation ◽  
Molar Ratio ◽  
Modeling Studies ◽  
Molecular Modeling Studies

α,β-amyrenone (ABAME) is a triterpene derivative with many biological activities; however, its potential pharmacological use is hindered by its low solubility in water. In this context, the present work aimed to develop inclusion complexes (ICs) of ABAME with γ- and β-cyclodextrins (CD), which were systematically characterized through molecular modeling studies as well as FTIR, XRD, DSC, TGA, and SEM analyses. In vitro analyses of lipase activity were performed to evaluate possible anti-obesity properties. Molecular modeling studies indicated that the CD:ABAME ICs prepared at a 2:1 molar ratio would be more stable to the complexation process than those prepared at a 1:1 molar ratio. The physicochemical characterization showed strong evidence that corroborates with the in silico results, and the formation of ICs with CD was capable of inducing changes in ABAME physicochemical properties. ICs was shown to be a stronger inhibitor of lipase activity than Orlistat and to potentiate the inhibitory effects of ABAME on porcine pancreatic enzymes. In conclusion, a new pharmaceutical preparation with potentially improved physicochemical characteristics and inhibitory activity toward lipases was developed in this study, which could prove to be a promising ingredient for future formulations.

Syntheses of new 3-thiazolyl coumarin derivatives, in vitro α -glucosidase inhibitory activity, and molecular modeling studies

2016 ◽  
Vol 122 ◽  
pp. 196-204 ◽  
Author(s):  
Uzma Salar ◽  
Muhammad Taha ◽  
Khalid Mohammed Khan ◽  
Nor Hadiani Ismail ◽  
Syahrul Imran ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Inhibitory Activity ◽  
Coumarin Derivatives ◽  
Modeling Studies ◽  
Molecular Modeling Studies
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