scholarly journals Recent development of lipoxygenase inhibitors as anti-inflammatory agents

MedChemComm ◽  
2018 ◽  
Vol 9 (2) ◽  
pp. 212-225 ◽  
Author(s):  
Chaoyu Hu ◽  
Shutao Ma
Keyword(s):  
Biological Activity ◽  
Molecular Docking ◽  
Docking Studies ◽  
Lipoxygenase Inhibitors ◽  
Molecular Docking Studies ◽  
Structure Activity Relationships ◽  
Structure Activity ◽  
Activity Structure ◽  
Recent Developments ◽  
Lox Inhibitors

This review summarizes recent developments of LOX inhibitors. It also contains an introduction to their structures, biological activity, structure–activity relationships and molecular docking studies.

scholarly journals Synthesis and Human Carbonic Anhydrase I, II, IX, and XII Inhibition Studies of Sulphonamides Incorporating Mono-, Bi- and Tricyclic Imide Moieties

2021 ◽  
Vol 14 (7) ◽  
pp. 693
Author(s):  
Kalyan K. Sethi ◽  
KM Abha Mishra ◽  
Saurabh M. Verma ◽  
Daniela Vullo ◽  
Fabrizio Carta ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Carbonic Anhydrase ◽  
Docking Studies ◽  
Carbonic Anhydrases ◽  
Molecular Docking Studies ◽  
Structure Activity Relationships ◽  
Structure Activity ◽  
Carbonic Anhydrase I ◽  
Human Carbonic Anhydrase ◽  
Inhibition Studies

New derivatives were synthesised by reaction of amino-containing aromatic sulphonamides with mono-, bi-, and tricyclic anhydrides. These sulphonamides were investigated as human carbonic anhydrases (hCAs, EC 4.2.1.1) I, II, IX, and XII inhibitors. hCA I was inhibited with inhibition constants (Kis) ranging from 49 to >10,000 nM. The physiologically dominant hCA II was significantly inhibited by most of the sulphonamide with the Kis ranging between 2.4 and 4515 nM. hCA IX and hCA XII were inhibited by these sulphonamides in the range of 9.7 to 7766 nM and 14 to 316 nM, respectively. The structure–activity relationships (SAR) are rationalised with the help of molecular docking studies.

3D-QSAR and Molecular Docking Studies on Design Anti-Prostate Cancer Curcumin Analogues

2020 ◽  
Vol 16 (3) ◽  
pp. 245-256 ◽  
Author(s):  
Xi Meng ◽  
Lianhua Cui ◽  
Fucheng Song ◽  
Mingyuan Luan ◽  
Junjie Ji ◽  
...  
Keyword(s):  
Prostate Cancer ◽  
Biological Activity ◽  
Molecular Docking ◽  
Correlation Coefficient ◽  
Structure Activity Relationship ◽  
Docking Studies ◽  
Activity Relationship ◽  
Molecular Docking Studies ◽  
Curcumin Analogs ◽  
Structure Activity

Background: Prostate cancer is one of the most common tumors in the world and the fifth leading cause of male cancer death. Although the treatment of localized androgen-dependent prostate cancer has been successful, the efficacy of androgen-independent metastatic disease is limited. Curcumin, a natural product, has been found to inhibit the proliferation of prostate cancer cells. Objective: To design curcumin analogs with higher biological activity and lower toxicity and side effects for the treatment of prostate cancer. Methods: In this study, the three dimensional-quantitative structure activity relationship (3DQSAR) and molecular docking studies were performed on 34 curcumin analogs as anti-prostate cancer compounds. We introduced OSIRIS Property Explorer to predict drug-related properties of newly designed compounds. Results: The optimum CoMSIA model exhibited statistically significant results: the cross-validated correlation coefficient q2 is 0.540 and non-cross-validated R2 value is 0.984. The external predictive correlation coefficient Rext 2 is 0.792. The information of structure-activity relationship can be obtained from the CoMSIA contour maps. In addition, the molecular docking study of the compounds for 3ZK6 as the protein target revealed important interactions between active compounds and amino acids. Conclusion: Compound 28i may be a new type of anti-prostate cancer drug with higher biological activity and more promising development.

Drug design based on pentaerythritol tetranitrate reductase: synthesis and antibacterial activity of Pogostone derivatives

2017 ◽  
Vol 15 (31) ◽  
pp. 6548-6556 ◽  
Author(s):  
Biao Wang ◽  
Wei Huang ◽  
Jin Zhou ◽  
Xue Tang ◽  
Yang Chen ◽  
...  
Keyword(s):  
Antibacterial Activity ◽  
Molecular Docking ◽  
Drug Design ◽  
Docking Studies ◽  
Structure Design ◽  
Pentaerythritol Tetranitrate ◽  
Molecular Docking Studies ◽  
Structure Activity Relationships ◽  
Structure Activity

We performed molecular docking studies of Pogostone with PETNR and analyzed structure–activity relationships, which guided the structure design and the subsequent facile organocatalytic synthesis of Pogostone derivatives.

Structural, QSAR, machine learning and molecular docking studies of 5-thiophen-2-yl pyrazole derivatives as potent and selective cannabinoid-1 receptor antagonists

2021 ◽  
Author(s):  
Riad Hanachi ◽  
Ridha Ben Said ◽  
Hamza Allal ◽  
Seyfeddine Rahali ◽  
Mohammed A. M. Alkhalifah ◽  
...  
Keyword(s):  
Machine Learning ◽  
Biological Activity ◽  
Molecular Docking ◽  
Theoretical Analysis ◽  
Structural Study ◽  
Docking Studies ◽  
Pyrazole Derivatives ◽  
Molecular Docking Studies ◽  
Cannabinoid 1 Receptor ◽  
Chemical Descriptors

We performed a structural study followed by a theoretical analysis of the chemical descriptors and the biological activity of a series of 5-thiophen-2-yl pyrazole derivatives as potent and selective Cannabinoid-1...

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