• 대한조선학회 특별논문집
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• 대한조선학회 2008년도 특별논문집
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• pp.10-15
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• 2008

The proper docking block arrangement, loading condition and structural reinforcement are required to ensure structural safety of ship, when she is in re-docking and launching for inspection or repair. The large reaction force due to narrow bottom tangent area, heavy weight and ballast loading are occurred at aft body and fore body of ship. Especially, in case of LNGC, the strength evaluation is necessary for cargo hold areas including mid-body because tank hydro test is performed in dry-dock. The analysis results and experiences to confirm structural safety for docking of conventional LNGC$(138K{\sim}151.7K)$ are introduced in this paper.

• 해양환경안전학회지
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• 제19권3호
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• pp.290-301
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• 2013

The docking analysis of a global ship structure is requested to evaluate its structural safety against the reaction forces at supports during docking works inside a dry dock. That problem becomes more important recently as the size of ships is getting larger and larger. The docking supports are appropriately arranged in a dock to avoid their excessive reaction forces which primarily cause the structural damages in docking a ship and, up to now, the structural safety has been assessed against the support arrangement by the finite element analysis (FEA) of a global ship structure. However, it is complicated to establish the finite element model of the ship in the current structural design environment of a shipyard and it takes over a month to finish the work. This paper investigates a simple and fast approach to carry out a ship docking analysis by a simplified grillage model and to assign the docking supports position on the model. The grillage analysis was considered from the motivation that only the reaction forces at supports are sufficient to assess their arrangement. Since the simplified grillage model of the ship cannot guarantee its accuracy quantitatively, modeling strategies are proposed to improve the accuracy. In this paper, comparisons between the proposed approach and three-dimensional FEA for typical types of ships show that the results from the present grillage model have reasonably good agreement with the FEA model. Finally, an integrated program developed for docking supports planning and its evaluation by the proposed approach is briefly described.

• 대한화학회지
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• 제62권2호
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• pp.106-112
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• 2018

Ice-binding proteins have an affinity for ice. They create a gap between the melting and freezing points by inhibiting the growth of ice, known as thermal hysteresis (TH). Interestingly, moderately active LeIBP and hyperactive FfIBP are almost identical in primary and tertiary structures, but differ in TH activity. The TH of FfIBP is tenfold higher than that of LeIBP, due to a subtle difference in their ice-binding motifs. To further evaluate the difference in TH, the interactions were investigated by ice-etching and molecular docking. Ice-etching showed that FfIBP binds to the primary and secondary prism, pyramidal, and basal planes; previously, LeIBP was found to bind to the basal and primary prism planes. Docking analysis using shape complementarity (Sc) showed that the hyperactive FfIBP had higher Sc values for all four ice planes than LeIBP, which is comparable with TH. Docking can be used to describe the hyperactivity of IBPs.

• 대한화학회지
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• 제66권3호
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• pp.194-201
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• 2022

A simple, efficient, and cost-effective method has been employed for the synthesis of 2,4,5-trisubstituted imidazole derivatives (3a-j) containing quinoline substituent at 2^nd position. Title compounds were obtained by multicomponent reaction (MCR), involving aryl substituted 1,2-diketone, quinoline carbaldehyde and ammonium acetate in the presence of acetic acid solvent under mild reaction conditions. The newly synthesized quinoline containing imidazole derivatives were confirmed through FT-IR, ¹H-NMR, ¹³C-NMR and mass spectral analysis. In-vitro microplate alamar blue assay (MABA) to determine the MIC (minimum inhibitory concentration) values against Mycobacterium tuberculosis H37Rv was performed for the synthesized compounds. The synthesized compounds exhibited activity against Mycobacterium tuberculosis and among which compounds, 3d, 3f and 3i showed good activity. The highest activity was showed with compound 3i. The anti-mycobacterial activity results are well correlated with the computational molecular docking analysis, which was performed for the synthesized compounds prior to the evaluation of the activity.

• 통합자연과학논문집
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• 제3권1호
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• pp.49-53
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• 2010

Molecular docking is a critical event which mostly forms Van der waals complex in molecular recognition. Since the majority of developed drugs are small molecules, docking them into proteins has been a prime concern in drug discovery community. Since the binding pose space is too vast to cover completely, many search algorithms such as genetic algorithm, Monte Carlo, simulated annealing, distance geometry have been developed. Proper evaluation of the quality of binding is an essential problem. Scoring functions derived from force fields handle the ligand binding prediction with the use of potential energies and sometimes in combination with solvation and entropy contributions. Knowledge-based scoring functions are based on atom pair potentials derived from structural databases. Forces and potentials are collected from known protein-ligand complexes to get a score for their binding affinities (e.g. PME). Empirical scoring functions are derived from training sets of protein-ligand complexes with determined affinity data. Because non of any single scoring function performs generally better than others, some other approaches have been tried. Although numerous scoring functions have been developed to locate the correct binding poses, it still remains a major hurdle to derive an accurate scoring function for general targets. Recently, consensus scoring functions and target specific scoring functions have been studied to overcome the current limitations.

• Biomolecules & Therapeutics
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• 제29권5호
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• pp.519-526
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• 2021

In a search for effective PPAR-γ agonists, 110 clinical drugs were screened via molecular docking, and 9 drugs, including parecoxib, were selected for subsequent biological evaluation. Molecular docking of parecoxib to the ligand-binding domain of PPAR-γ showed high binding affinity and relevant binding conformation compared with the PPAR-γ ligand/antidiabetic drug rosiglitazone. Per the docking result, parecoxib showed the best PPAR-γ transactivation in Ac2F rat liver cells. Further docking simulation and a luciferase assay suggested parecoxib would be a selective (and partial) PPAR-γ agonist. PPAR-γ activation by parecoxib induced adipocyte differentiation in 3T3-L1 murine preadipocytes. Parecoxib promoted adipogenesis in a dose-dependent manner and enhanced the expression of adipogenesis transcription factors PPAR-γ, C/EBPα, and C/EBPβ. These data indicated that parecoxib might be utilized as a partial PPAR-γ agonist for drug repositioning study.

• 한국항해항만학회지
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• 제30권10호
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• pp.839-845
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• 2006

선박 접안을 돕기 위해 레이저 접안 장치는 부두에 설치된 레이저 센서로부터 선박까지의 거리를 센티미터 수준의 정확도로 측정하여 제공한다. 그러나, 레이저 접안 장치는 레이저 센서의 정확한 설치 위치를 알아야 하고, 선박이 접안하는 부두의 전 범위를 다룰 수 있도록 설치되어야 하며, 부두의 선적 및 하역 환경, 조수의 변동을 고려해야 하는 문제가 있다. 특히 레이저 센서 거리 측정기는 가격이 비싸고, 거리를 측정할 수 있는 범위가 좁다는 단점이 있다. 레이저 접안 장치가 지닌 이상과 같은 문제를 해결하기 위한 방법으로 제안된 방법이 반송파보정 측위 기법이다. 본 논문에서는 상대 수평측위 정확 희석도 시뮬레이션을 통하여 레이저 접안 장치가 지닌 문제를 해결하기 위해 기존에 제안된 반송파 보정 측위기법이 연속성을 갖는 센티미터 정확도의 측위 서비스가 어려움을 보이고, 이를 해결하기 위한 방법으로 의사위성 보강 측위기법을 제안한다. 본 논문은 의사위성을 반송파 보정 측위성능 향상을 위해 사용하며, 제안한 측위기법이 기존에 반송파 보정 측위기법과 달리 연속성을 갖는 센티미터 정확도의 측위 서비스가 가능함을 보인다. 또한 제안한 측위기법이 선박 자동접안을 위해 요구하는 측위성능을 만족시키는 기법임을 필드시험을 위해 구축한 테스트 베드에서 확인한다.

• 통합자연과학논문집
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• 제7권4호
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• pp.241-252
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• 2014

A series of N-benzoylated ligands incorporating three different benzoyl groups 2,2'-(benzoyliminodiethylene)-4-substituted phenols ($L^{1,4,7}$), 2,2'-(4-nitrobenzoyliminodiethylene)-4-substituted phenols ($L^{2,5,8}$) and 2,2'-(3,5-dinitrobenzoyliminodiethylene)-4-substituted phenols ($L^{3,6,9}$) were synthesized and characterized by IR, $^1H$ NMR, $^{13}C$ NMR and mass spectroscopy. The In vitro antibacterial activity of investigated ligands were tested against human pathogenic bacteria such as four Gram (-) Enterococcus faecalis, Pseudomonas aeruginosa, Staphylococcus aureus, Vibrio cholera, Vibrio harveyi and two Gram (+) Staphylococcus aureus, Streptococcus mutans. Furthermore, docking studies were undertaken to gain insight into the possible binding mode of these compounds with the binding site of the topoisomerase II (PDB: 4FM9) enzyme which is involved in DNA superhelicity and chromosome seggregation. The N-benzoylated derivatives $L^{5,7,8}$ have significant anticancer activity as Topoisomerase inhibitors. The ligands $L^5$ and $L^8$ were tested for their anticancer activity against human liver adenocarcinoma (HepG2) cell line with the MTT assay.

• 대한약침학회지
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• 제27권2호
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• pp.91-100
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• 2024

Objectives: Candida albicans is an opportunistic pathogen that occurs as harmless commensals in the intestine, urogenital tract, and skin. It has been influenced by a variety of host conditions and has now evolved as a resistant strain. The aim of this study was thus detect the fluconazole resistant C. albicans from the root caries specimens and to computationally evaluate the interactions of an opaque-phase ABC transporter protein with the Psidium guajava bio-active compounds. Methods: 20 carious scrapings were collected from patients with root caries and processed for the isolation of C. albicans and was screened for fluconazole resistance. Genomic DNA was extracted and molecular characterization of Cdrp1 and Cdrp2 was done by PCR amplification. P. guajava methanolic extract was checked for the antifungal efficacy against the resistant strain of C. albicans. Further in-silico docking involves retrieval of ABC transporter protein and ligand optimization, molinspiration assessment on drug likeness, docking simulations and visualizations. Results: 65% of the samples showed the presence of C.albicans and 2 strains were fluconazole resistant. Crude methanolic extract of P. guajava was found to be promising against the fluconazole resistant strains of C. albicans. In-silico docking analysis showed that Myricetin was a promising candidate with a high docking score and other drug ligand interaction scores. Conclusion: The current study emphasizes that bioactive compounds from Psidium guajava to be a promising candidate for treating candidiasis in fluconazole resistant strains of C. albicans However, further in-vivo studies have to be implemented for the experimental validation of the same in improving the oral health and hygiene.

• Bulletin of the Korean Chemical Society
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• 제29권9호
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• pp.1659-1660
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• 2008