• Bulletin of the Korean Chemical Society
• /
• 제25권11호
• /
• pp.1648-1652
• /
• 2004

A set of unprecedented syndiospecific dimethyl- and diethylamino-functionalized polystyrenes was prepared by catalytically polymerizing the corresponding monomers using (pentamethylcyclopentadienyl)titanatrane/MMAO catalytic system. Dialkylamino-functionalized styrene monomers were synthesized by Wittig reaction from the corresponding aldehyde in high yield. The resulting polymers are soluble in polar organic solvents such as THF and show good thermal stability. The chemical transformation of the syndiospecific poly(4-diethylaminostyrene) also gave new polar polymers, namely syndiotactic poly(4-diethylaminostyrene hydrochloride), which is unattainable by traditional synthetic methods.

• 통합자연과학논문집
• /
• 제7권2호
• /
• pp.75-78
• /
• 2014

Computer-aided drug design uses computational chemistry to discover, enhance, or study drugs and related biologically active molecules. It is now proved to be effective in reducing costs and speeding up drug discovery. In this short review, we discussed on the importance of combining molecular docking and molecular dynamics simulation methodologies. We also reviewed the importance of protein flexibility, refinement of docked complexes using molecular dynamics and the use of free energy calculations for the calculation of accurate binding energies has been reviewed.

• 한국미생물생명공학회소식지:생물산업
• /
• 제15권3호
• /
• pp.16-19
• /
• 2002

• Bulletin of the Korean Chemical Society
• /
• 제34권12호
• /
• pp.3927-3927
• /
• 2013

• Bulletin of the Korean Chemical Society
• /
• 제35권1호
• /
• pp.322-322
• /
• 2014

• BMB Reports
• /
• 제37권4호
• /
• pp.460-465
• /
• 2004

A 16-residue polypeptide model with the sequence acetyl-YALSLAATLLKEAASL-OH was derived by rational de novo peptide design. The designed sequence consists of amino acid residues with high propensity to adopt an alpha helical conformation, and sequential order was arranged to produce an amphipathic surface. The designed sequence was chemically synthesized using a solid-phase method and the polypeptide was purified by reverse-phase liquid chromatography. Molecular mass analysis by electro-spray ionization mass spectroscopy confirmed the correct designed sequence. Structural characterization by circular dichroism spectroscopy demonstrated that the peptide adopts the expected alpha helical conformation in 50% acetonitrile solution. Liposome binding assay using Small Unilamellar Vesicle (SUV) showed a marked release of entrapped glucose by interaction between the lipid membrane and the tested peptide. The channel-forming activity of the peptide was revealed by a planar lipid bilayer experiment. An analysis of the conducting current at various applied potentials suggested that the peptide forms a cationic ion channel with an intrinsic conductance of 188 pS. These results demonstrate that a simple rational de novo design can be successfully employed to create short peptides with desired structures and functions.

• BMB Reports
• /
• 제42권5호
• /
• pp.260-264
• /
• 2009

Tumor necrosis factor-$\alpha$ (TNF-$\alpha$) exhibits cytotoxicity towards various tumor cells in vitro and induces apoptotic necrosis in transplanted tumors in vivo. It also shows severe toxicity when used systemically for the treatment of cancer patients, hampering the development of TNF-$\alpha$ as a potential anticancer drug. In order to understand the structure-function relation of TNF-$\alpha$ with respect to receptor binding, we selected four regions on the bottom of the TNF-$\alpha$ trimer that are in close contact with the receptor and carried out mutagenesis studies and computational modeling. From the study, various TNF-$\alpha$ muteins with a high therapeutic index were identified. These results will provide a structural basis for the design of highly potent TNF-$\alpha$ for therapeutic purposes. By conjugating TNF-$\alpha$ muteins with a high therapeutic index to a fusion partner, which targets a marker of angiogenesis, it could be possible to develop TNF-$\alpha$ based anticancer drugs.

• Bulletin of the Korean Chemical Society
• /
• 제35권1호
• /
• pp.250-252
• /
• 2014

Lipoprotein-associated phospholipase A2 (Lp-$PLA_2$) is a crucial enzyme in atherosclerosis as a potential drug target. The most remarkable Lp-$PLA_2$ inhibitory drug is Darapladib. We determined the binding pose of Darapladib to Lp-$PLA_2$ through docking study. Darapladib formed two hydrogen bonding interactions with the side chain of Tyr160 and Gln352 and several pi-pi interactions with aromatic and aliphatic hydrophobic residues of Lp-$PLA_2$. It is known that the dietylpropan-amine moiety of Darapladib has influence on the improvement of its oral bioavailability and we supposed this in our docking results.

• Bulletin of the Korean Chemical Society
• /
• 제28권6호
• /
• pp.1010-1014
• /
• 2007

M1 RNA is the catalytic component of RNase P, a tRNA-processing enzyme in Escherichia coli. M1 RNA is produced in the cell by transcription of the rnpB gene and subsequent processing at the 3' end. The 3' flanking region of rnpB contains repeated sets of overlapping sequences coding for small proteins. The issue of whether these proteins are expressed remains to be established. In this study, we showed the expression of a small protein encoded by the first repeat within the 3' flanking region of rnpB. Interestingly, protein expression was increased at lower temperatures. The termination efficiency of rnpB terminators was decreased at lower temperatures, suggesting that antitermination is responsible for enhanced protein expression. Moreover, the purified small protein contained M1 RNA, implying a role as a specific RNA-binding protein.

• Journal of Electrochemical Science and Technology
• /
• 제10권1호
• /
• pp.61-68
• /
• 2019

Well aligned $SnO_2$-doped ZnO nanorods were prepared by single step or 2-step electrochemical depositions in a mixture solution of zinc nitrate hexahydrate, ammonium hydroxide solution and 0.1 M tin chloride pentahydrate. The morphologies of electrochemically deposited $SnO_2$-doped ZnO were transformed from plain (or network) structures at low reduction potential to needles on hills at high reduction potential. Well aligned ZnO was prepared at intermediate potential ranges. Reduction reagent and a high concentration of Zn precursor were required to fabricate $SnO_2$ doped ZnO nanorods. When compared to results obtained by single step electrochemical deposition, 2-step electrochemical deposition produced a much higher density of nanorods, which was ascribed to less potential being required for nucleation of nanorods by the second-step electrochemical deposition because the surface was activated in the first-step. Mechanisms of $SnO_2$ doped ZnO nanorods prepared at single step or 2-step was described in terms of applied potential ranges and mass-/charge- limited transfer.