Molecular docking and druggability studies of terpenoid-derived metabolites from marine sponges as IL-17A inhibitors
Journal Title: Eurasian Chemical Communications - Year 2019, Vol 1, Issue 0
Abstract
In this study, physicochemical properties of 49 compounds extracted from anti-inflammatory sponge species with the aim of ADMET test and Lipinski rule of five have been determined. Fourteen compounds, which showed best results, were subjected to molecular docking studies with IL-17. Among these compounds, Four compounds with low binding energy were obtained. These compounds, namely, frondosins C, frondosins D, methylpourewate B and Cadlinolide C have shown promising ADMET properties and strong interactions in the active site of IL-17. The ROC curve with the acceptable area under the curve of 0.853 was used for validation of the docking protocol. If the efficacy of these compounds is proven by biochemical tests, these molecules will be potentially important inhibitors of IL-17A and used as basis for the further development of anti-inflammatory and anti-psoriasis agents.
Authors and Affiliations
Mostafa Khaledi, Hoda Ziyaee Qychan Atiq, Narges Chamkouri, Ayyub Mojaddami
Keywords
Related Articles
- EP ID EP658119
- DOI 10.33945/SAMI/ECC.2019.5.2
- Views 164
- Downloads 0
Preparation, characterization and Photo-inactivation of cellulose nanocrystals impregnated with meso-tetrakis(4-nitrophenyl)porphyrin
In this study, cellulose nanocrystals (CNC) was prepared and meso-tetrakis(4-nitrophenyl)porphyrin (TNPP) was immobilized on it. The product was identified by techniques of UV-Vis, fourier transform infrared (FT-IR), dif...
Turmeric extract as a biocompatible inhibitor of mild steel corrosion in 3.5% NaCl solution
orrosion inhibitory impacts of turmeric with concentrations of 200-800 ppm on the electrochemical behavior of mild steel were studied in the medium of NaCl 3.5% using several techniques such as electrochemical impedance...
A novel inexpensive method for preparation of silk nanofibers from cocoons
In the present study , a novel method for the production of silk nano fibers are presented . In this way , a mechanical and easy technique is used instead of toxic and costly chemical methods . Also , the separation of s...
Comparison of new optical sensor based on triazene ligand immobilized on PVC and triacetylcellulose membranes for Hg (II) Ion
For spectrophotometric analysis of Hg (II) ions, we have used and compared two membranes preparation methods using different polymer; one is poly(vinyl chloride) (PVC) and the other is triacetylcellulose (TAC). In the ca...
Modified nano-γ-alumina with 2,4-dinitrophenyl hydrazine as an efficient adsorbent for the removal of Everzol Red 3BS dye from aqueous solutions
In the present study, a new and efficient sorbent for the removal of Everzol Red 3BS dye from aqueous solutions were prepared by immobilization of 2,4-dinitrophenyl hydrazine (DNPH) on γ-alumina (γ-Al2O3) nanoparticles...