scholarly journals 2D-QSAR Modeling and Molecular Docking Studies on 1H-Pyrazole-1-carbothioamide Derivatives as EGFR Kinase Inhibitors

ACS Omega ◽  
2020 ◽  
Vol 5 (30) ◽  
pp. 18662-18674 ◽  
Author(s):  
Tawassl T. H. Hajalsiddig ◽  
Abu Baker M. Osman ◽  
Ahmed E. M. Saeed
Keyword(s):  
Molecular Docking ◽  
Kinase Inhibitors ◽  
Docking Studies ◽  
Qsar Modeling ◽  
Molecular Docking Studies ◽  
2D Qsar ◽  
Egfr Kinase

Novel quinazoline-based EGFR kinase inhibitors: A review focussing on SAR and molecular docking studies (2015-2019)

2020 ◽  
Vol 204 ◽  
pp. 112640
Author(s):  
Parth Bhatia ◽  
Vrinda Sharma ◽  
Ozair Alam ◽  
Ajay Manaithiya ◽  
Perwaiz Alam ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Kinase Inhibitors ◽  
Docking Studies ◽  
Molecular Docking Studies ◽  
Egfr Kinase

scholarly journals Design, Synthesis, Biological Evaluation, 2D-QSAR Modeling, and Molecular Docking Studies of Novel 1H-3-Indolyl Derivatives as Significant Antioxidants

2021 ◽  
Vol 22 (19) ◽  
pp. 10396
Author(s):  
Maged A. Aziz ◽  
Wesam S. Shehab ◽  
Ahmed A. Al-Karmalawy ◽  
Ahmed F. EL-Farargy ◽  
Magda H. Abdellattif
Keyword(s):  
Antioxidant Activity ◽  
Ascorbic Acid ◽  
Molecular Docking ◽  
Sulfonic Acid ◽  
High Efficiency ◽  
Docking Studies ◽  
Biological Evaluation ◽  
Qsar Modeling ◽  
Molecular Docking Studies ◽  
2D Qsar

Novel candidates of 3-(4-(thiophen-2-yl)-pyridin/pyran/pyrimidin/pyrazol-2-yl)-1H-indole derivatives (2–12) were designed by pairing the pyridine/pyrane/pyrimidine/pyrazole heterocycles with indole and thiophene to investigate their potential activities as (2,2′-azinobis (3-ethylbenzothiazoline-6-sulfonic acid) inhibitors. The purpose of these derivatives’ modification is to create high-efficiency antioxidants, especially against ABTS, as a result of the efficiency of this set of key heterocycles in the inhibition of ROS. Herein, 2D QSAR modeling was performed to recommend the most promising members for further in vitro investigations. Furthermore, the pharmacological assay for antioxidant activity evaluation of the yielded indole-based heterocycles was tested against ABTS (2,2′-azinobis (3-ethylbenzothiazoline-6-sulfonic acid); by utilizing ascorbic acid as the standard. Candidate 10 showed higher antioxidant activity (IC50 = 28.23 μg/mL) than ascorbic acid itself which achieved (IC50 = 30.03 μg/mL). Moreover, molecular docking studies were performed for the newly designed and synthesized drug candidates to propose their mechanism of action as promising cytochrome c peroxidase inhibitors compared to ascorbic acid as a reference standard. Our findings could be promising in the medicinal chemistry scope for further optimization of the newly designed and synthesized compounds regarding the introduced structure-activity relationship study (SAR) in order to get a superior antioxidant lead compound in the near future.

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 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

QSAR and molecular docking studies on oxindole derivatives as VEGFR-2 tyrosine kinase inhibitors

2015 ◽  
Vol 36 (1) ◽  
pp. 103-109 ◽  
Author(s):  
Cong-Min Kang ◽  
Dong-Qing Liu ◽  
Xu-Hao Zhao ◽  
Ying-Jie Dai ◽  
Jia-Gao Cheng ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Tyrosine Kinase ◽  
Tyrosine Kinase Inhibitors ◽  
Kinase Inhibitors ◽  
Docking Studies ◽  
Molecular Docking Studies
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