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In silico Analysis of Rutin from Ruta chalepensis.L for NF-X1 Inhibition in Cervical Cancer: Insights from HPTLC studies
Rajasekaran, Laxmipriya ; Pankaj, Vaishali ; Bhogal, Inderjeet ; Čejková, Darina
Bioactive compounds play a pivotal role in the majority of pharmacological activities. Rutin, in particular, exhibits great potential in combination with antitumor drugs and various herbal formulations, enhancing permeability and regulating apoptosis induction. Earlier studies revealed the presence of alkaloids, flavonoids, phenols, quinines, and steroids among other compounds. Moreover, bioactive compounds were previously identified using GC-MS, with a total of 32 compounds identified within the plant sample Ruta chalepensis L, exhibiting several beneficial effects on leaf extract carried out through antioxidant properties. The leaves of Ruta chalepensis L were previously studied to evaluate the biological constituents and phytochemical screening. In this study, the biologically active compound was performed using high-performance thin-layer chromatography (HPTLC) plates silica gel 60 F 254, with rutin as a standard compound and methanol as a sample solvent. In cervical cancer, NF-X1 is transcriptional repressor which is highly expressed caused by HPV-associated drug compounds, was predicted to bind to rutin compound through in-silico modeling. In conclusion, it was found Rutin could be a potential modulator using molecular docking and simulation studies and has a potential therapeutic role in cervical cancer treatment.
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Probing natural molecules with PPAR- to reveal potent agonist against Cancer
Špaková, Adriána ; Bhogal, Inderjeet (oponent) ; Roy, Sudeep (vedoucí práce)
The work focuses on searching for a natural molecule with potential agonistic properties against cancer. The aim of the work was primarily to understand the connection between the peroxisome proliferator-activated receptor gamma (PPAR-) and cancer. Subsequently, molecules from six databases were virtually screened and docked to nuclear receptor PPAR- by using computer aided drug design approach. Hits underwent further exploration, including a dynamic simulation and binding free energy study. Safety verification of the best molecules was performed by ADMET prediction models. An important part of the work was the comparison of newly discovered molecules possessing agonistic properties against cancer with those already known on the market. Specifically, Troglitazone and Rosiglitazone have served as standards, characterized by their high affinity to the PPAR- receptor and demonstrated antineoplastic effects in various human malignant tumors, including breast, colorectal, and pancreatic cancer. On the other hand, these two synthetic molecules face a warning from the FDA (Food and Drug Administration) due to their adverse side effects. Within the study, natural molecules with better properties than the current standards have been discovered. These promising results deserve further attention. One of these molecules could potentially lead to the development of a new drug.
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