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Öğe The Inhibition Mechanism of Pancreatic DuctalAdenocarcinoma via LXR Receptors: A Multifaceted Approach Integrating Molecular Docking, Molecular Dynamics and Post-MD InterMolecular Contact Analysis(Asian Pacific Organization for Cancer Prevention, 2023) Agar, S.; Akkurt, B.; Ulukaya, E.Objective: Pancreatic ductal adenocarcinoma (PDAC) has an unfavorable outlook due to its aggressive characteristics, delayed diagnosis, and limited effective treatment options for advanced stages of the disease. The significant mortality rate has prompted investigations into additional factors that could aid in managing this type of cancer. Liver X receptors, specifically LXR? and LXR?, are nuclear receptors that oversee the expression of genes related to cholesterol, glucose, lipid metabolism, and inflammatory responses. LXRs have also emerged as potential targets for addressing PDAC, and recent findings have demonstrated that LXR ligands can impede cell proliferation in various cancer forms, notably pancreatic cancer. This comprehensive computational research study involving oncological in silico mechanism discovery explored inhibitory ligands for Liver X receptors (LXR? and LXR?), which are believed to have prognostic significance in PDAC. Methods: The study utilized Baicalein, Beta-Sitosterol, Polydatin ligands in molecular docking and dynamics and post-molecular Hydrogen bonding contact analyses dynamics to characterize receptor inhibition. Result: The outcomes suggest that Baicalein exhibits versatile inhibitory effects on both receptors, while Beta-Sitosterol emerges as a highly effective inhibitor of LXR?. Conclusion: Further in vitro and in vivo investigations will be beneficial and would shed light onto the mechanism to decipher the suppression of PDAC evaluating the potential of Baicalein, Beta-Sitosterol, Polydatin natural ligand compounds. © (2023), (Asian Pacific Organization for Cancer Prevention). All Rights Reserved.Öğe New Drug Design to Suppress Nonalcoholic Steatohepatitis(Turkish Chemical Society, 2024) Agar, S.; Akkurt, B.; Ulukaya, E.A de novo designed biomolecule called INASHD was utilized through computer-aided drug design techniques to specifically target ?2-spectrin, effectively suppressing and preventing NASH disease. Advanced computational software tools concerning the technologies of molecular docking and molecular dynamics (MD), were employed to showcase the drug's remarkable ability to efficiently suppress and control the ?-helical topology of ?2-spectrin. This protein is a vital component within the disease pathway. We successfully devised an effective design suppressing ?2-spectrin, exhibiting an inhibition score surpassing any other molecule documented in scientific literature. With robust support from validated computational software, this bioorganic structure holds significant value and can be applied for a patent due to its innovative design. It shows promising potential for delivering positive outcomes in various stages, including in vitro, in vivo, ex vivo, and human phase studies. © 2024, Turkish Chemical Society. All rights reserved.Öğe The Power of Nanostructures: Investigating the Inhibitory Effect of Bevacizumab-loaded NF on Neovascularization in ovo CAM Assay(Elsevier Ireland Ltd, 2023) Akar, R. O.; Ekremoglu, M.; Altinkaynak, C.; Ulukaya, E.[Abstract Not Available]
