scholarly journals Designing of Novel Potential Inhibitors of a-amylase by 3D-QSAR Modeling and Molecular Docking Studies

2020 ◽  
pp. 469-478
Author(s):  
Khalil EL KHATABİ ◽  
İlham AANOUZ ◽  
Reda EL-MERNİSSİ ◽  
Ayoub KHALDAN ◽  
Mohammed Aziz AJANA ◽  
...  
Keyword(s):  
Molecular Docking ◽  
3D Qsar ◽  
Docking Studies ◽  
Qsar Modeling ◽  
Molecular Docking Studies ◽  
Potential Inhibitors

3D-QSAR modeling and molecular docking studies on a series of 2,5 disubstituted 1,3,4-oxadiazoles

2017 ◽  
Vol 1145 ◽  
pp. 278-284 ◽  
Author(s):  
Adib Ghaleb ◽  
Adnane Aouidate ◽  
Mounir Ghamali ◽  
Abdelouahid Sbai ◽  
Mohammed Bouachrine ◽  
...  
Keyword(s):  
Molecular Docking ◽  
3D Qsar ◽  
Docking Studies ◽  
Qsar Modeling ◽  
Molecular Docking Studies

3D QSAR Modeling and Molecular Docking Studies on a Series of Triazole Analogues as Antibacterial Agents

2018 ◽  
Vol 59 (7) ◽  
pp. 1544-1554
Author(s):  
A. Ghaleb ◽  
A. Aouidate ◽  
A. Sbai ◽  
M. Bouachrine ◽  
T. Lakhlifi
Keyword(s):  
Molecular Docking ◽  
Antibacterial Agents ◽  
3D Qsar ◽  
Docking Studies ◽  
Qsar Modeling ◽  
Molecular Docking Studies

The Application of the Combination of Monte Carlo Optimization Method based QSAR Modeling and Molecular Docking in Drug Design and Development

2020 ◽  
Vol 20 (14) ◽  
pp. 1389-1402 ◽  
Author(s):  
Maja Zivkovic ◽  
Marko Zlatanovic ◽  
Nevena Zlatanovic ◽  
Mladjan Golubović ◽  
Aleksandar M. Veselinović
Keyword(s):  
Monte Carlo ◽  
Molecular Docking ◽  
Computer Calculation ◽  
Molecular Graph ◽  
Optimization Method ◽  
Docking Studies ◽  
Optimization Approach ◽  
Qsar Modeling ◽  
Monte Carlo Optimization ◽  
Molecular Docking Studies

In recent years, one of the promising approaches in the QSAR modeling Monte Carlo optimization approach as conformation independent method, has emerged. Monte Carlo optimization has proven to be a valuable tool in chemoinformatics, and this review presents its application in drug discovery and design. In this review, the basic principles and important features of these methods are discussed as well as the advantages of conformation independent optimal descriptors developed from the molecular graph and the Simplified Molecular Input Line Entry System (SMILES) notation compared to commonly used descriptors in QSAR modeling. This review presents the summary of obtained results from Monte Carlo optimization-based QSAR modeling with the further addition of molecular docking studies applied for various pharmacologically important endpoints. SMILES notation based optimal descriptors, defined as molecular fragments, identified as main contributors to the increase/ decrease of biological activity, which are used further to design compounds with targeted activity based on computer calculation, are presented. In this mini-review, research papers in which molecular docking was applied as an additional method to design molecules to validate their activity further, are summarized. These papers present a very good correlation among results obtained from Monte Carlo optimization modeling and molecular docking studies.

3D-QSAR and Molecular Docking Studies of Flavonoid Derivatives as Potent Acetylcholinesterase Inhibitors

2015 ◽  
Vol 12 (10) ◽  
pp. 837-843 ◽  
Author(s):  
An Zhou ◽  
Zeyu Wu ◽  
Ailing Hui ◽  
Bin Wang ◽  
Xianchun Duan ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Acetylcholinesterase Inhibitors ◽  
3D Qsar ◽  
Docking Studies ◽  
Molecular Docking Studies
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