scholarly journals Ligand-free, palladacycle-facilitated Suzuki coupling of hindered 2-arylbenzothiazole derivatives yields potent and selective COX-2 inhibitors

2018 ◽  
Vol 16 (1) ◽  
pp. 108-118 ◽  
Author(s):  
Mohamed S. A. Elsayed ◽  
Siran Chang ◽  
Mark Cushman
Keyword(s):  
Molecular Modeling ◽  
Similarity Search ◽  
Suzuki Coupling ◽  
Selective Inhibitors ◽  
Molecular Modeling Study ◽  
Ligand Free ◽  
Cox 2 ◽  
Cox 2 Inhibitors ◽  
Novel Scaffold ◽  
Modeling Study

A similarity search and molecular modeling study suggested the 2′-aryl-2-arylbenzothiazole framework as a novel scaffold for the design of COX-2-selective inhibitors.

Molecular modeling study of COX-2 inhibition by diarylheterocycles and sulindac sulfide

2001 ◽  
Vol 549 (1-2) ◽  
pp. 111-121 ◽  
Author(s):  
E.A. Salter ◽  
A. Wierzbicki ◽  
G. Sperl ◽  
W.J. Thompson
Keyword(s):  
Molecular Modeling ◽  
Molecular Modeling Study ◽  
Sulindac Sulfide ◽  
Cox 2 ◽  
Modeling Study

scholarly journals Crystallography, Molecular Modeling, and COX-2 Inhibition Studies on Indolizine Derivatives

Molecules ◽  
2021 ◽  
Vol 26 (12) ◽  
pp. 3550
Author(s):  
Katharigatta N. Venugopala ◽  
Sandeep Chandrashekharappa ◽  
Christophe Tratrat ◽  
Pran Kishore Deb ◽  
Rahul D. Nagdeve ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Graphical Representation ◽  
Hydrophobic Interactions ◽  
Basis Set ◽  
Monoclinic Crystal ◽  
X Ray ◽  
Cox Inhibitors ◽  
Design And Synthesis ◽  
Cox 2 ◽  
Cox 2 Inhibitors

The cyclooxygenase-2 (COX-2) enzyme is an important target for drug discovery and development of novel anti-inflammatory agents. Selective COX-2 inhibitors have the advantage of reduced side-effects, which result from COX-1 inhibition that is usually observed with nonselective COX inhibitors. In this study, the design and synthesis of a new series of 7-methoxy indolizines as bioisostere indomethacin analogues (5a–e) were carried out and evaluated for COX-2 enzyme inhibition. All the compounds showed activity in micromolar ranges, and the compound diethyl 3-(4-cyanobenzoyl)-7-methoxyindolizine-1,2-dicarboxylate (5a) emerged as a promising COX-2 inhibitor with an IC50 of 5.84 µM, as compared to indomethacin (IC50 = 6.84 µM). The molecular modeling study of indolizines indicated that hydrophobic interactions were the major contribution to COX-2 inhibition. The title compound diethyl 3-(4-bromobenzoyl)-7-methoxyindolizine-1,2-dicarboxylate (5c) was subjected for single-crystal X-ray studies, Hirshfeld surface analysis, and energy framework calculations. The X-ray diffraction analysis showed that the molecule (5c) crystallizes in the monoclinic crystal system with space group P 21/n with a = 12.0497(6)Å, b = 17.8324(10)Å, c = 19.6052(11)Å, α = 90.000°, β = 100.372(1)°, γ = 90.000°, and V = 4143.8(4)Å3. In addition, with the help of Crystal Explorer software program using the B3LYP/6-31G(d, p) basis set, the theoretical calculation of the interaction and graphical representation of energy value was measured in the form of the energy framework in terms of coulombic, dispersion, and total energy.

scholarly journals Molecular modeling study, synthesis and biological evaluation of combretastatin A-4 analogues as anticancer agents and tubulin inhibitors

MedChemComm ◽  
2018 ◽  
Vol 9 (2) ◽  
pp. 316-327 ◽  
Author(s):  
Yang Ping Quan ◽  
Li Ping Cheng ◽  
Tian Chi Wang ◽  
Wan Pang ◽  
Fan Hong Wu ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Anticancer Agents ◽  
Hepg2 Cells ◽  
Binding Mode ◽  
Biological Evaluation ◽  
Tubulin Inhibitors ◽  
Molecular Modeling Study ◽  
Synthesis And Biological Evaluation ◽  
Modeling Study

Compound 13a, more effective than CA-4 against HepG2 cells and tubulin, and the proposed binding mode for 13a.

Sign in / Sign up

Export Citation Format

Share Document