TR Dizin İndeksli Yayınlar Koleksiyonu / TR Dizin Indexed Publications Collection
Permanent URI for this collectionhttps://hdl.handle.net/20.500.14365/4
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Article Exploring the Potential of Lavandula stoechas in Smoking Cessation: A Molecular Docking Study of α4β2 Nicotinic Acetylcholine Receptor Interactions(Istanbul Univ, Fac Pharmacy, 2025-05-07) Barış, Elif; Portakal, Hüseyin SaygınBackground: Lavandula stoechas, commonly known as lavender, has traditionally been used in various therapeutic applications, including smoking cessation. The molecular interaction of Lavandula stoechas compounds with the α4β2 nicotinic acetylcholine receptors, which are crucial for smoking cessation, is not well understood. This study aims to analyze these interactions and compare them with the known smoking cessation drug varenicline tartrate. Methods: Molecular docking analysis was performed on essential compounds of Lavandula stoechas to assess their binding affinities to the α4β2 nicotinic acetylcholine receptors. The study utilized the crystal structure of the receptor and conducted virtual drug screening using AutoDock Vina in the PyRx Virtual Screening Tool. ADME (Absorption, Distribution, Metabolism, and Excretion) and toxicity profiles were also predicted using in silico methods. Results: The molecular docking revealed that several Lavandula stoechas compounds exhibited signif7 icant binding affinities to the α4β2 receptor. Compounds with the highest binding affinities were identified and compared with varenicline. The ADME and toxicity profiles indicated that these compounds had more favorable properties than varenicline, suggesting their potential as alternative smoking cessation agents. Discussion: The findings demonstrate that Lavandula stoechas contains compounds with significant binding affinities to the α4β2 nicotinic acetylcholine receptors, similar to varenicline. This indicates a potential role for Lavandula stoechas in smoking cessation therapy. The favorable ADME and toxicity profiles of these compounds further support their potential as alternatives to current smoking cessation drugs. This study paves the way for further research into the therapeutic applications of Lavandula stoechas in smoking cessation.Article Virtual Drug Screening for P65/Rela Subunit of Nf-Κb: Promising Repurposable Drugs in the Treatment of Stress-Based Diseases(Istanbul Univ, Fac Pharmacy, 2023-12-28) Portakal, Hüseyin SaygınBackground and Aims: Although NF-kappa B is composed of five subunits, RelA receives much more attention due to fact that its expression level is regulated under various stress conditions, such as exposure to radiation, reactive oxygen species (ROS), hypoxia, pathogens, and inflammatory cytokines, as well as regulating many inflammatory, proliferation, and apoptosis genes. To date, many pieces of evidence have demonstrated that RelA plays a significant role in in the prognosis of various proliferative and inflammatory diseases. Therefore, the design of novel inhibitors and the discovery of repurposable drugs are considered promising approaches in the treatment of RelA-based diseases.Methods: A drug library including a total of 12,111 ligands has been screened for the RelA subunit of NF-kappa B. The sufficiency of the study's strategy has been revealed by analysis of commercially available inhibitors and re-docking applications.Results: Findings demonstrate that ZINC000096928979 (Deleobuvir), ZINC000012503187 (Conivaptan), and ZINC000003974230 ligands have the highest binding affinity to RelA. Furthermore, many ligands with structural similarities to Valstar, Ergotamine drugs and Benzo[a]pyrene-7,8-Diol metabolite have been discovered.Conclusion: While the ligands with the highest binding affinities could be repurposed in the treatment of RelA-based diseases, the structures of the ligands exhibiting similarity with Valstar, Ergotamine, and Benzo[a]pyrene-7, 8-D may be used as a scaffold in structure-based drug design studies. The stability of the interactions between the ligands and the receptor should be analyzed with further Molecular Dynamics Simulations (MD) studies and the possible ligands should be investigated by both in vitro and in vivo applications.