Synthesis, Molecular Docking and Molecular Dynamics Simulation Studies of Some Pyridazinone Derivatives as Lipase Inhibitors

Mehmet Abdullah Alagöz; İnci Selin Doğan; Sıla Sener; Zeynep Özdemir

doi:10.17776/csj.1135400

EN

Synthesis, Molecular Docking and Molecular Dynamics Simulation Studies of Some Pyridazinone Derivatives as Lipase Inhibitors

Abstract

Human health and illness are dependent on lipases, which play a key role in maintaining cell integrity, storing fat for energy and serving as signaling molecules. In this study, 4 compounds that carry 6-phenylpyridazin-3(2H)-one main nucleus, which can be effective as lipase inhibitors, were synthesized and their structures were elucidated. The biological activity of synthesized compounds was evaluated via the porcine pancreatic lipase type II (PLL) inhibitor assay. Orlistat, a lipase inhibitor, was used as a positive control. Compound 8d was found to be the most effective compound, with an IC50 value of 32.66±2.8265 (μg/mL). In addition, molecular docking and molecular dynamics simulations studies were carried out to examine the interactions of the compounds with the target in detail. The results obtained as a result of these in silico studies were found to be compatible with the lipase inhibition effects of the compounds. It was observed that the compounds may have potential lipase inhibitory effects as a result of the substitutions of the 3-(6-oxo-3-phenylpyridazin-1(6H)-yl)propanehydrazide structure.

Keywords

References

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Details

Primary Language

English

Subjects

Pharmacology and Pharmaceutical Sciences

Journal Section

Research Article

Authors

Mehmet Abdullah Alagöz ^*
0000-0001-5190-7196
Türkiye

İnci Selin Doğan
0000-0003-4949-1747
Türkiye

Sıla Sener
0000-0001-7679-7165
Türkiye

Zeynep Özdemir
0000-0003-4559-2305
Türkiye

Publication Date

September 30, 2022

Submission Date

June 24, 2022

Acceptance Date

August 26, 2022

Published in Issue

Year 2022 Volume: 43 Number: 3

DOI

https://doi.org/10.17776/csj.1135400

IZ

https://izlik.org/JA78WT23RC

Cite

RIS / Bibtex

APA

Alagöz, M. A., Doğan, İ. S., Sener, S., & Özdemir, Z. (2022). Synthesis, Molecular Docking and Molecular Dynamics Simulation Studies of Some Pyridazinone Derivatives as Lipase Inhibitors. Cumhuriyet Science Journal, 43(3), 391-397. https://doi.org/10.17776/csj.1135400

Cited By

Design, Synthesis, Molecular Modelling and in Vitro Evaluation of Indolyl Ketohydrazide‐Hydrazone Analogs as Potential Pancreatic Lipase Inhibitors

Chemistry & Biodiversity

https://doi.org/10.1002/cbdv.202301154