Browsing by Subject "Molecular modeling"

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    The design and cytotoxic evaluation of some 1-aryl-3-isopropylamino-1-propanone hydrochlorides towards human Huh-7 hepatoma cells
    (Wiley, 2011) Mete, E.; Gul, H. I.; Cetin Atalay, R.; Das, U.; Sahin, E.; Gul, M.; Kazaz, C.; Dimmock, J. R.
    A series of 1-aryl-3-isopropylamino-1-propanone hydrochlorides 1 and a related heterocyclic analog 2 as candidate antineoplastic agents were prepared and the rationale for designing these compounds is presented. A specific objective in this study is the discovery of novel compounds possessing growth-inhibiting properties of hepatoma cells. The compounds in series 1 and 2 were prepared and their structures established unequivocally. X-ray crystallography of two representative compounds 1d and 1g were achieved. Over half of the compounds are more potent than 5-fluorouracil which is an established drug used in treating liver cancers. QSAR evaluations and molecular modeling studies were undertaken with a view to detecting some physicochemical parameters which govern cytotoxic potencies. A number of guidelines for amplification of the project have been formulated. A number of Mannich bases displayed greater potency than the reference drug 5-fluorouracil against human Huh-7 hepatoma cells. In particular, 1i emerged as a lead compound possessing 2.8 fold higher activity than that of the reference drug. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
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    Sulfisoxazole/cyclodextrin inclusion complex incorporated in electrospun hydroxypropyl cellulose nanofibers as drug delivery system
    (Elsevier, 2015-04-01) Aytac, Z.; Sen, H. S.; Durgun, Engin; Uyar, Tamer
    Herein, hydroxypropyl-beta-cyclodextrin (HPCD) inclusion complex (IC) of a hydrophobic drug, sul- fisoxazole (SFS) was incorporated in hydroxypropyl cellulose (HPC) nanofibers (HPC/SFS/HPCD-IC-NF) via electrospinning. SFS/HPCD-IC was characterized by DSC to investigate the formation of inclusion complex and the stoichiometry of the complex was determined by Job’s plot. Modeling studies were also performed on SFS/HPCD-IC using ab initio technique. SEM images depicted the defect free uniform fibers and confirmed the incorporation of SFS/HPCD-IC in nanofibers did not alter the fiber morphology. XRD analyses showed amorphous distribution of SFS/HPCD-IC in the fiber mat. Release studies were performed in phosphate buffered saline (PBS). The results suggest higher amount of SFS released from HPC/SFS/HPCD-IC-NF when compared to free SFS containing HPC nanofibers (HPC/SFS-NF). This was attributed to the increased solubility of SFS by inclusion complexation. Sandwich configurations were prepared by placing HPC/SFS/HPCD-IC-NF between electrospun PCL nanofibrous mat (PCL-HPC/SFS/HPCD-IC-NF). Consequently, PCL-HPC/SFS/HPCD-IC-NF exhibited slower release of SFS as compared with HPC/SFS/HPCD-IC-NF. This study may provide more efficient future strategies for developing delivery systems of hydrophobic drugs.