Binding of Serotonin to the Human Serotonin Transporter. Molecular Modeling and Experimental Validation

2008 ◽  
Vol 130 (12) ◽  
pp. 3853-3865 ◽  
Author(s):  
Leyla Celik ◽  
Steffen Sinning ◽  
Kasper Severinsen ◽  
Carsten G. Hansen ◽  
Maria S. Møller ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Serotonin Transporter ◽  
Experimental Validation

Charge control of fluorescent probes to selectively target the cell membrane or mitochondria: theoretical prediction and experimental validation

2019 ◽  
Vol 6 (10) ◽  
pp. 2016-2023 ◽  
Author(s):  
Xiaoyan Zheng ◽  
Dong Wang ◽  
Wenhan Xu ◽  
Siqin Cao ◽  
Qian Peng ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Cell Membrane ◽  
Theoretical Prediction ◽  
Fluorescent Probes ◽  
Experimental Validation ◽  
Design Strategy ◽  
Charge Control

Using a multiscale molecular modeling protocol, we proposed a design strategy of fluorescent probes to selectively target the cell membrane or mitochondria.

Molecular modeling of H2 purification on Na-LSX zeolite and experimental validation

AIChE Journal ◽  
2004 ◽  
Vol 51 (1) ◽  
pp. 142-148 ◽  
Author(s):  
B. Weinberger ◽  
F. Darkrim Lamari ◽  
S. Beyaz Kayiran ◽  
A. Gicquel ◽  
D. Levesque
Keyword(s):  
Molecular Modeling ◽  
Experimental Validation

Computer-Aided Molecular Modeling and Experimental Validation of Water Permeability Properties in Biosynthetic Materials

2010 ◽  
Vol 7 (7) ◽  
pp. 1287-1293 ◽  
Author(s):  
Alfonso Gautieri ◽  
Mariana Ionita ◽  
Davide Silvestri ◽  
Emiliano Votta ◽  
Simone Vesentini ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Water Permeability ◽  
Experimental Validation ◽  
Computer Aided

Synthesis and Molecular Modeling of New 1-Aryl-3-[4-arylpiperazin-1-yl]-1-propane Derivatives with High Affinity at the Serotonin Transporter and at 5-HT1AReceptors

2002 ◽  
Vol 45 (19) ◽  
pp. 4128-4139 ◽  
Author(s):  
Lara Orús ◽  
Silvia Pérez-Silanes ◽  
Ana-M. Oficialdegui ◽  
Javier Martínez-Esparza ◽  
Juan-C Del Castillo ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Serotonin Transporter ◽  
High Affinity

Nitrosamine Formation in Amine-Based CO2 Capture in the Absence of NO2: Molecular Modeling and Experimental Validation

2017 ◽  
Vol 51 (13) ◽  
pp. 7723-7731 ◽  
Author(s):  
Huancong Shi ◽  
Teeradet Supap ◽  
Raphael Idem ◽  
Don Gelowitz ◽  
Colin Campbell ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Co2 Capture ◽  
Experimental Validation

scholarly journals Identification of novel small molecule inhibitors against nsP2 protease of CHIKV through a molecular modeling approach

2021 ◽  
Author(s):  
Sutanu Mukhopadhyay
Keyword(s):  
Molecular Modeling ◽  
Active Site ◽  
Drug Targets ◽  
Experimental Validation ◽  
De Novo ◽  
Viral Disease ◽  
Disease Spread ◽  
Structural Protein ◽  
Potential Inhibitors ◽  
Important Drug

Abstract Chikungunya is a tropical viral disease spread by the female Aedes mosquitoes infected with the Chikungunya virus (CHIKV). Non-structural protein 2 (nsp2) plays a crucial role in the viral life cycle by its proteolytic activity and hence it is one of the most important drug targets. There is currently no permanent treatment available to tackle the infection. In this molecular modeling-based study, a combination of de novo ligand design, molecular docking, and ADMET-based screening is employed to identify novel inhibitor molecules targeting the active site of nsP2 protease of the CHIKV. A set of molecules have been shortlisted as potential inhibitors based on their binding affinity and drug-likeness score. Further experimental validation is required to verify the potency of the proposed leads against CHIKV nsp2 protease activity to combat the infection.

Nanophase segregation and water dynamics in hydrated Nafion: Molecular modeling and experimental validation

2008 ◽  
Vol 129 (20) ◽  
pp. 204702 ◽  
Author(s):  
Kourosh Malek ◽  
Michael Eikerling ◽  
Qianpu Wang ◽  
Zhongsheng Liu ◽  
Shoko Otsuka ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Experimental Validation ◽  
Water Dynamics
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