New Coumarin Derivatives as Potent Selective COX-2 Inhibitors: Synthesis, Anti-Inflammatory, QSAR, and Molecular Modeling Studies

2015 ◽  
Vol 348 (12) ◽  
pp. 875-888 ◽  
Author(s):  
Dina H. Dawood ◽  
Rasha Z. Batran ◽  
Thoraya A. Farghaly ◽  
Mohammed A. Khedr ◽  
Mohamed M. Abdulla
Keyword(s):  
Molecular Modeling ◽  
Coumarin Derivatives ◽  
Modeling Studies ◽  
Molecular Modeling Studies ◽  
Cox 2 ◽  
Anti Inflammatory ◽  
Cox 2 Inhibitors

2‐Mercapto Benzthiazole Coupled Benzyl Triazoles as New COX‐2 Inhibitors: Design, Synthesis, Biological Testing and Molecular Modeling Studies

2019 ◽  
Vol 4 (37) ◽  
pp. 11081-11092
Author(s):  
Satyanarayana Yatam ◽  
Surender Singh Jadav ◽  
Krishna Prasadh Gundla ◽  
Kalyani Paidikondala ◽  
Ashok Reddy Ankireddy ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Biological Testing ◽  
Design Synthesis ◽  
Modeling Studies ◽  
Molecular Modeling Studies ◽  
Cox 2 ◽  
Cox 2 Inhibitors

scholarly journals Novel Series of Methyl 3-(Substituted Benzoyl)-7-Substituted-2-Phenylindolizine-1-Carboxylates as Promising Anti-Inflammatory Agents: Molecular Modeling Studies

Biomolecules ◽  
2019 ◽  
Vol 9 (11) ◽  
pp. 661 ◽  
Author(s):  
Venugopala ◽  
Al-Attraqchi ◽  
Tratrat ◽  
Nayak ◽  
Morsy ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Therapeutic Agents ◽  
Cox Inhibitors ◽  
Lead Compounds ◽  
Important Target ◽  
Pharmacokinetic Properties ◽  
Molecular Modeling Studies ◽  
Cox 2 ◽  
Anti Inflammatory ◽  
Cox 2 Inhibitors

The cyclooxygenase-2 (COX-2) enzyme is considered to be an important target for developing novel anti-inflammatory agents. Selective COX-2 inhibitors offer the advantage of lower adverse effects that are commonly associated with non-selective COX inhibitors. In this work, a novel series of methyl 3-(substituted benzoyl)-7-substituted-2-phenylindolizine-1-carboxylates was synthesized and evaluated for COX-2 inhibitory activity. Compound 4e was identified as the most active compound of the series with an IC50 of 6.71 M, which is comparable to the IC50 of indomethacin, a marketed non-steroidal anti-inflammatory drug (NSAID). Molecular modeling and crystallographic studies were conducted to further characterize the compounds and gain better understanding of the binding interactions between the compounds and the residues at the active site of the COX-2 enzyme. The pharmacokinetic properties and potential toxic effects were predicted for all the synthesized compounds, which indicated good drug-like properties. Thus, these synthesized compounds can be considered as potential lead compounds for developing effective anti-inflammatory therapeutic agents.

scholarly journals “Click” Dendrimers as Anti-inflammatory Agents: With Insights into Their Binding from Molecular Modeling Studies

2013 ◽  
Vol 10 (6) ◽  
pp. 2502-2508 ◽  
Author(s):  
Kevin Neibert ◽  
Varin Gosein ◽  
Anjali Sharma ◽  
Mohidus Khan ◽  
Michael A. Whitehead ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Modeling Studies ◽  
Molecular Modeling Studies ◽  
Anti Inflammatory

New benzimidazothiazole derivatives as anti-inflammatory, antitumor active agents: Synthesis, in-vitro and in-vivo screening and molecular modeling studies

2019 ◽  
Vol 83 ◽  
pp. 250-261 ◽  
Author(s):  
Mohamed M. El-Kerdawy ◽  
Mariam A. Ghaly ◽  
Sara A. Darwish ◽  
Hatem A. Abdel-Aziz ◽  
Ahmad R. Elsheakh ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
In Vivo Screening ◽  
Modeling Studies ◽  
Molecular Modeling Studies ◽  
Anti Inflammatory

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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