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    Öğe
    Assessment of release and anticancer effect of innovative pH-responsive and antioxidant-biodegradable hydrogel by using Parthenocissus quinquefolia L. extract as a crosslinker
    (Elsevier, 2023) Onder, Ferah Comert; Kalin, Sevil; Onder, Alper; Ozay, Hava; Özay, Özgür
    The level of toxicity in cancer treatment with chemotherapy can negatively affect the treatment process. Therefore, targeted drug delivery systems play an important role in reducing treatment-related toxicities. Hydrogels with three-dimensional networks are being investigated as drug delivery systems due to their unique properties such as swelling capacity, biocompatibility, and bioavailability. Poly(2-hydroxyethyl methacrylate-co- methacrylic acid)/PQ (p(HEMA-co-MAA)/PQ) hydrogel was prepared by redox polymerization method using Parthenocissus quinquefolia L. (PQ) plant extract, known for its anticancer, antioxidant, and antimicrobial properties, as a crosslinker. PQ hydrogels were prepared with various monomer and cross-linker ratios. The p(HEMAco-MAA)/PQ10 (1:1) with a highly porous structure exhibited high swelling behavior. The phenolic content of p (HEMA-co-MAA)/PQ10 (1:1) hydrogel which has been determined to have high in vitro biodegradability at pH 6.5, increased with the amount of PQ extract used as crosslinker. The pH-responsive, antioxidant, biodegradable, and highly porous p(HEMA-co-MAA)/PQ10 (1:1) hydrogel showed higher doxorubicin (Dox) release behavior at pH 6.5. The Dox-loaded p(HEMA-co-MAA)/PQ10 (1:1) hydrogel drug carrier showed its anticancer effect on inhibition of colonies and cell proliferation against breast cancer cell lines. Our findings show that the p(HEMAco-MAA)/PQ10 (1:1) hydrogel using the PQ plant extract as a crosslinker will be significant potential in combination and cancer therapy studies.
  • [ X ]
    Öğe
    Discovery of potential RSK1 inhibitors for cancer therapy using virtual screening, molecular docking, molecular dynamics simulation, and MM/GBSA calculations
    (Taylor & Francis Inc, 2025) Kalin, Sevil; Onder, Ferah Comert
    The p90 ribosomal protein S6 Kinase (RSK) family belongs to Ser/Thr protein kinases that includes four isoform RSK1-4 in mammals. The ribosomal protein S6 Kinase 1 (RSK1) is also known as ribosomal protein S6 kinase alpha-1 (RPS6KA1) is a special protein due to their two catalytic regions that is associated with abundantly various cancers and it is proposed as a drug target. Several RSK1 isoform inhibitors have been reported but none of them are used in clinical studies. Thus, we aimed to perform ligand pharmacophore mapping with the known inhibitor and structure-based virtual screening studies to determine potential candidates against RSK1-terminal kinase domains CTKD and NTKD. The studied compounds from the databases (ApexBio, ChEMBL, ChemDiv). The molecular docking study was performed with the resulted candidates by using CDOCKER and Glide/SP methods. The four candidates with the highest docking scores were used for further 100-ns molecular dynamics (MD) simulations and Molecular Mechanics Generalised Born and Surface Area (MM/GBSA) calculations. The root mean square deviation (RMSD) for protein complexes were found between 2 & Aring; and 4 & Aring;. Solvent accessible surface area (SASA), radius of gyration (Rg), and polar surface area (PSA) values were calculated for compounds. The binding free energies were calculated between -72.22 kcal/mol and -82.44 kcal/mol. The interaction diagrams showed that hydrogen bond, alkyl, and pi-alkyl interactions were observed with specific residues such as Leu144, Lys94, Asp142 for RSK1-NTKD, and Cys532, Cys556, Lys447, Asn540 for RSK1-CTKD. The identified compounds may be potential inhibitor candidates of RSK1 following the preclinical studies.