QSAR modeling, molecular docking studies and ADMET prediction on a series of phenylaminopyrimidine-(thio) urea derivatives as CK2 inhibitors

2020 ◽  
Author(s):  
Amina Goudzal ◽  
Abdellah El Aissouq ◽  
Hicham El Hamdani ◽  
Abdelkrim Ouammou
Keyword(s):  
Molecular Docking ◽  
Docking Studies ◽  
Qsar Modeling ◽  
Urea Derivatives ◽  
Molecular Docking Studies ◽  
Ck2 Inhibitors

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.

Molecular docking studies of some urea derivatives linked with imidazolyl benzamides

2020 ◽  
Author(s):  
C. R. Dhilna ◽  
S. M. Gopinath ◽  
B. Savitha ◽  
D. Parthasarathi ◽  
M. Surya ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Docking Studies ◽  
Urea Derivatives ◽  
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

scholarly journals New Urea Derivatives as Potential Antimicrobial Agents: Synthesis, Biological Evaluation, and Molecular Docking Studies

Antibiotics ◽  
2019 ◽  
Vol 8 (4) ◽  
pp. 178 ◽  
Author(s):  
Mahadev Patil ◽  
Anurag Noonikara-Poyil ◽  
Shrinivas D. Joshi ◽  
Shivaputra A. Patil ◽  
Siddappa A. Patil ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Growth Inhibition ◽  
Acinetobacter Baumannii ◽  
Antimicrobial Agents ◽  
Docking Studies ◽  
Biological Evaluation ◽  
Bacterial Strains ◽  
Binding Interaction ◽  
Urea Derivatives ◽  
Molecular Docking Studies

A series of new urea derivatives, containing aryl moieties as potential antimicrobial agents, were designed, synthesized, and characterized by 1H NMR, 13C NMR, FT-IR, and LCMS spectral techniques. All newly synthesized compounds were screened in vitro against five bacterial strains (Escherichia coli, Klebsiella pneumoniae, Acinetobacter baumannii, Pseudomonas aeruginosa, and Staphylococcus aureus) and two fungal strains (Candida albicans and Cryptococcus neoformans). Variable levels of interaction were observed for these urea derivatives. However, and of major importance, many of these molecules exhibited promising growth inhibition against Acinetobacter baumannii. In particular, to our delight, the adamantyl urea adduct 3l demonstrated outstanding growth inhibition (94.5%) towards Acinetobacter baumannii. In light of this discovery, molecular docking studies were performed in order to elucidate the binding interaction mechanisms of the most active compounds, as reported herein.

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

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.

Synthesis, in vitro urease inhibitory activity, and molecular docking studies of thiourea and urea derivatives

2018 ◽  
Vol 80 ◽  
pp. 129-144 ◽  
Author(s):  
Bilquees Bano ◽  
Kanwal ◽  
Khalid Mohammed Khan ◽  
Arif Lodhi ◽  
Uzma Salar ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Inhibitory Activity ◽  
Docking Studies ◽  
Urea Derivatives ◽  
Molecular Docking Studies ◽  
Urease Inhibitory

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
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