• 문화기술의 융합
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• 제6권4호
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• pp.761-766
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• 2020

페네틸아민 유도체는 생화학적 작용을 하는 물질로 향정신성 약물로 많이 응용되고 있다. 특히 에페드린, 암페타민, 펜터마인 그리고 도파민과 같은 물질의 정량적 검출과 관련해서는 전기화학적, 진공자외선법, 그리고 가스크로마토그래피법 등의 선행연구가 많이 진행되었다. 그러나 분자 단위의 구조적 특성에 따른 연구는 많이 보고되지 않았다. 따라서 이 연구에서는 페네틸아민 유도체의 구조적 특성을 알아보기 위하여 (HyperChem8.0, HC)의 반경험적 PM3 방법을 이용하여 에페드린, 암페타민, 펜터마인 그리고 도파민의 전체에너지, 밴드갭, 정전포텐셜, 전하량을 계산하여 각 유도체의 분자구조적 변화에 따른 화학적 특성을 조사하였다. 그 결과 총에너지의 경우 -43,171.8, -32,9538.3, -36,407.3 그리고 -43,061.2 Kcal/mol로 각각 나타났으며 밴드 갭의 경우 10.1637937, 9.9531666, 9.7878002 그리고 9.0589282 eV로 나타났다. 또한, 정전포텐셜의 경우 1.301~-0.045, 1.694~0.299, 0.694~-0.158 그리고 1.587~-0.048로 각각 나타났다. 마지막으로 알짜전하 분포를 살펴보면 산소 원자, 질소 원자 그리고 탄소 원자의 경우 각각 -0.312~-0.242, -0.161~-0.051 그리고 ＋0.13~-0.12로 나타났다. 이와 같은 결과는 페네틸아민 유도체에 공통으로 존재하는 페닐기와 산소 및 질소 원자를 중심으로 화학작용이 진행될 것으로 예상한다.

• Asian Pacific Journal of Cancer Prevention
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• 제13권11호
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• pp.5605-5611
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• 2012

Background: In the last two decades, pioneering research on anti-tumour activity of saffron has shed light on the role of crocetin, picrocrocin and safranal, as broad spectrum anti-neoplastic agents. However, the exact mechanisms have yet to be elucidated. Identification and characterization of the targets of bioactive constituents will play an imperative role in demystifying the complex anti-neoplastic machinery. Methods: In the quest of potential target identification, a dual virtual screening approach utilizing two inverse screening systems, one predicated on idTarget and the other on PharmMapper was here employed. A set of target proteins associated with multiple forms of cancer and ranked by Fit Score and Binding energy were obtained from the two independent inverse screening platforms. The validity of the results was checked by meticulously analyzing the post-docking binding pose of the picrocrocin with Hsp90 alpha in AutoDock. Results: The docking pose reveals that electrostatic and hydrogen bonds play the key role in inter-molecular interactions in ligand binding. Picrocrocin binds to the Hsp90 alpha with a definite orientation appropriate for nucleophilic attacks by several electrical residues inside the Hsp90-alpha ATPase catalytic site. Conclusion: This study reveals functional information about the anti-tumor mechanism of saffron bioactive constituents. Also, a tractable set of anti-neoplastic targets for saffron has been generated in this study which can be further authenticated by in vivo and in vitro experiments.

• Bulletin of the Korean Chemical Society
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• 제35권12호
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• pp.3495-3501
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• 2014

A novel crystal, the mono-protonated metformin acetate (1), was obtained and characterized by elemental analysis, IR spectroscopy and X-ray crystallography. It was found that one of the imino group in the metformin cation was protonated along with the proton transfer from the secondary amino group to the other imino group. Its crystal structure was then compared with the previously reported diprotonated metformin oxalate (2). The difference between them is that the mono-protonated metformin cations can be linked by hydrogen bonding to form dimers while the diprotonated metformin cations cannot. Both of them are stabilized by intermolecular hydrogen bonds to assemble a 3-D supermolecular structure. The four potential tautomer of the mono-protonated metformin cation (tautomers 1a, 1b, 1c and 1d) were optimized and their single point energies were calculated by Density Functional Theory (DFT) B3LYP method based on the Polarized Continuum Model (PCM) in water, which shows that the most likely existed tautomer in human cells is the same in the crystal structure. Based on the optimized structure, their Wiberg bond orders, Natural Population Analysis (NPA) atomic charges, molecular electrostatic potential (MEP) maps were calculated to analyze their electronic structures, which were then compared with the corresponding values of the diprotonated metformin cation (cation 2) and the neutral metformin (compound 3). Finally, the possible tautomeric mechanism of the mono-protonated metformin cation was discussed based on the observed phenomena.

• 멤브레인
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• 제33권4호
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• pp.149-157
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• 2023

공유 유기 프레임워크(COF)는 분자 분리, 염료 분리, 가스 분리, 여과 및 담수화를 포함한 다양한 응용 분야에서 가능성을 보여주었습니다. COF를 막에 통합하면 투과성, 선택성 및 안정성이 향상되어 분리 공정이 향상됩니다. 단일 벽 탄소 나노튜브(SWCNT)와 COF를 결합하면 염료 분리에 이상적인 높은 투과성과 안정성을 가진 나노 복합막을 생성합니다. COF를 폴리아미드(PA) 막에 통합하면 합성 계면 전략을 통해 투과성과 선택성이 향상됩니다. 혼합 매트릭스 막(MMM)의 3차원 COF 필러는 CO₂/CH₄ 분리를 향상시켜 바이오가스 업그레이드에 적합합니다. COF와 금속 유기 프레임워크(MOF) 막을 결합한 모든 나노 다공성 복합재(ANC) 막은 투과성-선택성 트레이드오프를 극복하여 가스 투과성을 크게 향상시킵니다. 가상 COF (hypoCOF)를 사용한 계산 시뮬레이션은 CO₂ 분리 및 H₂ 정제와 관련하여 우수한 CO₂ 선택성과 작업 능력을 입증합니다. 박막 복합재(TFC) 및 폴리술폰아미드(PSA) 막에 통합된 COF는 유기 오염물, 염 오염물 및 중금속 이온에 대한 거부 성능을 향상시켜 분리 능력을 향상시킵니다. TpPa-SO₃H/PAN 공유 유기 프레임워크 막(COFM)은 대전된 그룹을 활용하여 정전기적 반발을 통해 효율적인 담수화를 가능하게 함으로써 기존의 폴리아미드 막에 비해 우수한 담수화 성능을 보여 이온 및 분자 분리의 잠재력을 제시했습니다. 이러한 연구 결과는 투과성, 선택성 및 안정성을 향상시켜 향상된 분리 공정을 위한 막 기술에서 COF의 잠재력을 강조합니다. 이 검토에서는 분리 공정에 적용된 COF에 대해 논의합니다.

• 대한화학회지
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• 제51권1호
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• pp.7-13
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• 2007

옥사졸 고리를 포함하는 lexitropsin에서, DNA minor groove의 구아닌-시토신 염기쌍의 구아닌과 수소결합을 형성하는데 중요 역할을 하는 옥사졸에 대해, 양성자화 될 때 가능한 두 가지 형태에 대해 DFT 계산을 통해 구조를 최적화시켰다. 최적화된 구조에 대해 B3LYP/6-31G* 수준에서 양성자 친화도를 계산하였다. 그 결과 옥사졸의 가능한 두 가지 형태 가운데 옥사졸의 질소 원자가 DNA minor groove 쪽으로 배향된 구조가 산소 원자가 minor groove 쪽으로 배향된 구조보다 양성자 친화도가 더 큼을 알 수 있었으며, 분자정전기 전위로 확인할 수 있었다. 아울러 양성자 친화도에 미치는 치환기 효과를 알아보기 위하여 여러 전자 주는 기와 전자 받는 기를 치환시켜 치환기 성질에 따른 양성자 친화도를 조사하였으며, 전자를 받는 기 보다 전자를 주는 기가 치환 되었을 때 양성자 친화도가 증가함을 알았다.

• Bulletin of the Korean Chemical Society
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• 제32권1호
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• pp.251-262
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• 2011

Human ether-a-go-go related gene (hERG) potassium channel blockade, an undesirable side effect which might cause sudden cardiac death, is one of the major concerns facing the pharmaceutical industry. The purpose of this study is to develop an in silico QSAR model which uncovers the structural parameters of T-type calcium channel blockers to reduce hERG blockade. Comparative molecular similarity indices analysis (CoMSIA) was conducted on a series of piperazine and benzimidazole derivatives bearing methyl 5-(ethyl(methyl)amino)-2-isopropyl-2-phenylpentanoate moieties, which was synthesized by our group. Three different alignment methods were applied to obtain a reliable model: ligand based alignment, pharmacophore based alignment, and receptor guided alignment. The CoMSIA model with receptor guided alignment yielded the best results : $r^2$ = 0.955, $q^2$ = 0.781, $r^2_{pred}$ = 0.758. The generated CoMSIA contour maps using electrostatic, hydrophobic, H-bond donor, and acceptor fields explain well the structural requirements for hERG nonblockers and also correlate with the lipophilic potential map of the hERG channel pore.

• Interdisciplinary Bio Central
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• 제1권1호
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• pp.3.1-3.6
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• 2009

Introduction: GTPases known as translation factor play a vital role as ribosomal subunit assembly chaperone. The bacterial Obg proteins ($Spo{\underline{0B}}$-associated ${\underline{G}}TP$-binding protein) belong to the subfamily of P-loop GTPase proteins and now it is considered as one of the new target for antibacterial drug. The majority of bacterial Obgs have been commonly found to be associated with ribosome, implying that these proteins may play a fundamental role in ribosome assembly or maturation. In addition, one of the experimental evidences suggested that Bacillus subtilis Obg (BsObg) protein binds to the L13 ribosomal protein (BsL13) which is known to be one of the early assembly proteins of the 50S ribosomal subunit in Escherichia coli. In order to investigate binding mode between the BsObg and the BsL13, protein-protein docking simulation was carried out after generating 3D structure of the BsL13 structure using homology modeling method. Materials and Methods: Homology model structure of BsL13 was generated using the EcL13 crystal structure as a template. Protein-protein docking of BsObg protein with ribosomal protein BsL13 was performed by DOT, a macro-molecular docking software, in order to predict a reasonable binding mode. The solvated energy minimization calculation of the docked conformation was carried out to refine the structure. Results and Discussion: The possible binding conformation of BsL13 along with activated Obg fold in BsObg was predicted by computational docking study. The final structure is obtained from the solvated energy minimization. From the analysis, three important H-bond interactions between the Obg fold and the L13 were detected: Obg:Tyr27-L13:Glu32, Obg:Asn76-L13:Glu139, and Obg:Ala136-L13:Glu142. The interaction between the BsObg and BsL13 structures were also analyzed by electrostatic potential calculations to examine the interface surfaces. From the results, the key residues for hydrogen bonding and hydrophobic interaction between the two proteins were predicted. Conclusion and Prospects: In this study, we have focused on the binding mode of the BsObg protein with the ribosomal BsL13 protein. The interaction between the activated Obg and target protein was investigated with protein-protein docking calculations. The binding pattern can be further used as a base for structure-based drug design to find a novel antibacterial drug.

• Journal of Microbiology and Biotechnology
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• 제24권10호
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• pp.1413-1420
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• 2014

Phytate is an antinutritional factor that impacts the bioavailability of essential minerals such as $Ca^{2+}$, $Mg^{2+}$, $Mn^{2+}$, $Zn^{2+}$, and $Fe^{2+}$ by forming insoluble mineral-phytate salts. These insoluble mineral-phytate salts are hydrolyzed rarely by monogastric animals, because they lack the hydrolyzing phytases and thus excrete the majority of them. The ${\beta}$-propeller phytases (BPPs) hydrolyze these insoluble mineral-phytate salts efficiently. In this study, we cloned a novel BPP gene from a marine Pseudomonas sp. This Pseudomonas BPP gene (PsBPP) had low sequence identity with other known phytases and contained an extra internal repeat domain (residues 24-279) and a typical BPP domain (residues 280-634) at the C-terminus. Structure-based sequence alignment suggested that the N-terminal repeat domain did not possess the active-site residues, whereas the C-terminal BPP domain contained multiple calcium-binding sites, which provide a favorable electrostatic environment for substrate binding and catalytic activity. Thus, we overexpressed the BPP domain from Pseudomonas sp. to potentially hydrolyze insoluble mineral-phytate salts. Purified recombinant PsBPP required $Ca^{2+}$ or $Fe^{2+}$ for phytase activity, indicating that PsBPP hydrolyzes insoluble $Fe^{2+}$-phytate or $Ca^{2+}$-phytate salts. The optimal temperature and pH for the hydrolysis of $Ca^{2+}$-phytate by PsBPP were $50^{\circ}C$ and 6.0, respectively. Biochemical and kinetic studies clearly showed that PsBPP efficiently hydrolyzed $Ca^{2+}$-phytate salts and yielded myo-inositol 2,4,6-trisphosphate and three phosphate groups as final products. Finally, we showed that PsBPP was highly effective for hydrolyzing rice bran with high phytate content. Taken together, our results suggest that PsBPP has great potential in the animal feed industry for reducing phytates.