Design, Molecular Docking Studies and Toxicity Prediction of Some Novel 1, 2, 3-Triazole Derivatives Containing Piperazine Moiety as Antifungal Agents and CYP-51 Inhibitors

Q: How can I download an article?

To download an article from SID, first log in to the site, search for the article title, and click on the 'Download Article' option.

Q: How can I download an ISI article?

To download an ISI article on SID, enter the keyword or article title in the search bar, view the relevant results, click on the desired article, and select the 'Download Article' option.

Q: How can I access the SID database?

To access the SID database, visit SID.ir, create an account, and log in to access scientific resources.

Q: Is downloading articles from SID free?

Some articles on SID are available for free, while others require payment. Details are specified on the article's page.

Roeintan Abozar; FADAEI F.

Scientific Information Database (SID) - Trusted Source for Research and Academic Resources

Journal Paper

Paper Information

Journal: JOURNAL OF ADVANCED BIOMEDICAL SCIENCES Year:2018 | Volume:8 | Issue:3 Page(s): 949-958

Download Full-Text

مرکز اطلاعات علمی Scientific Information Database (SID) - Trusted Source for Research and Academic Resources

Persian Verion

View:

690

Download:

Cites:

Information Journal Paper

Title

Design, Molecular Docking Studies and Toxicity Prediction of Some Novel 1, 2, 3-Triazole Derivatives Containing Piperazine Moiety as Antifungal Agents and CYP-51 Inhibitors

Author(s)

Roeintan Abozar | FADAEI F. | Issue Writer Certificate

Keywords

Molecular DockingQ1

Toxicity Risk PredictionQ1

CYP51 InhibitorQ1

1Q1

2Q1

3-triazoleQ1

AntifungalQ2

Abstract

Background & Objective: In this study, a number of new triazole derivatives, containing a 1, 2, 3-triazole ring attached to the piperazine moiety as Antifungal agents and lanosterol 14 alphademethylase, (CYP51) inhibitors were docking studies conducted. In the following, the toxicity risks of the designed compounds, were predicted by existing software. Materials & methods: Initially, the chemical structures of all azole were designed using ChemBioDraw Ultra14. 0 program, then transferred into Hyperchem software for energy minimization. After preparing, all of these chemical compounds were docked with the target enzyme in order to select the best inhibitor of the drug using the Auto Dock-Vina-1-1-2-win32. msi software. The results were analyzed using the Molegro Virtual Docking software. At the final stage, the Toxicity Risk Prediction of compounds was performed by the OSIRIS program. Results: After checking the computation, 10 compounds of ligands that were the results of Docking, were selected according to the Gibbs free energy (least Δ G). Docking results revealed the azole-heme coordination, hydrogen bond, hydrophobic interactions were involved in the drug-receptor interactions. Among the all studied compounds, the best docking results were related to No. 5 displayed. In fact, this compound had the most negative Δ Gbind (-10. 85 Kcal/mol) that indicated favorable interactions with the key amino acid residues at active site of CYP51. Conclusion: In conclusion, according to the results of docking studies, biological evaluation and Toxicity Risk Prediction of designed Compounds, it can be concluded that Compound No. 5 can be considered as an effective Antifungal agent and an inhibitor of the CYP51 enzyme.

Cites

No record.

References

No record.

Cite

APA: Copy

Roeintan, Abozar, & FADAEI, F.. (2018). Design, Molecular Docking Studies and Toxicity Prediction of Some Novel 1, 2, 3-Triazole Derivatives Containing Piperazine Moiety as Antifungal Agents and CYP-51 Inhibitors. JOURNAL OF ADVANCED BIOMEDICAL SCIENCES, 8(3 ), 949-958. SID. https://sid.ir/paper/203857/en

Vancouver: Copy

Roeintan Abozar, FADAEI F.. Design, Molecular Docking Studies and Toxicity Prediction of Some Novel 1, 2, 3-Triazole Derivatives Containing Piperazine Moiety as Antifungal Agents and CYP-51 Inhibitors. JOURNAL OF ADVANCED BIOMEDICAL SCIENCES[Internet]. 2018;8(3 ):949-958. Available from: https://sid.ir/paper/203857/en

IEEE: Copy

Abozar Roeintan, and F. FADAEI, “Design, Molecular Docking Studies and Toxicity Prediction of Some Novel 1, 2, 3-Triazole Derivatives Containing Piperazine Moiety as Antifungal Agents and CYP-51 Inhibitors,” JOURNAL OF ADVANCED BIOMEDICAL SCIENCES, vol. 8, no. 3 , pp. 949–958, 2018, [Online]. Available: https://sid.ir/paper/203857/en

Related Journal Papers