• 제목/요약/키워드: docking

검색결과 631건 처리시간 0.028초

정보 분산을 통한 코닝 디스플레이의 사용성 향상에 관한 연구 (The Study for An Usability Improvement of Conning Display through Information Distribution)

  • 이봉왕;양영훈;김홍태
    • 한국항해항만학회지
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    • 제31권8호
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    • pp.637-643
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    • 2007
  • 많은 분야에서 장비 또는 상용 프로그램이 개발되고 있고, 새로운 기술과 타사 제품의 장점이 더해지면서 점차 복잡해져가고 있는 추세이다. 이러한 점차 복잡해져가는 장비의 사용성(Usability)을 증진시키기 위해 정보를 통합하는 설계(Information Integration Design)가 주목을 받게 되었다. 하지만 정보 통합이 절대적으로 좋은 것일까? 본 논문에서는 각 나라의 선급에서 추진하고 있는 Conning Display 설계에 대한 연구를 통하여, 과도한 정보 통합 보다 정보를 통합하는 과정 속에서 행해지는 정보의 분산(Information Distribution)이 더욱 효율적임을 보이고자 하였다. 이를 위하여, 여러 인간공학적 연구 방법을 적용하여 Conning Display를 설계해 보았으며, 수행도 평가 실험을 실시하였다. 실험 결과 적절한 수의 정보를 적절한 곳에 배치한 대양(연안) 항해 시 그리고 목적 항 입출항시로 구분된 Conning Display가 더욱 효과적인 것을 알 수 있었다.

모듈러 로봇의 결합 및 분리 구조 설계 (Design of the Combination and Separation Structures of a Modular Robot)

  • 유인환;이보희;공정식
    • 한국산학기술학회논문지
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    • 제12권8호
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    • pp.3626-3635
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    • 2011
  • 모듈러 로봇은 기존 바퀴 혹은 다리를 가지고 있는 이동용 로봇이 가지는 공간 이동의 제한성을 극복하기 위해 개발된 로봇이다. 이는 다리형 로봇의 경우 이동 속도나 지형 등에 있어 균형 잡기 등에 어려움이 존재하며, 바퀴 이동형 로봇의 경우 요철과 둔턱 등을 극복하는데 한계를 지니게 된다. 이에 비해 모듈러 로봇의 경우 형상의 변경이 용이하며 이를 통해 자유로운 이동이 가능하여 이동성능에 제약을 극복할 수 있는 로봇이다. 하지만 모듈러 로봇의 경우 구동메커니즘 뿐만 아니라 형상 변경에 따른 결합 분리 메카니즘에 대한 연구도 진행되어야 한다. 이에 본 논문에서는 네 종류의 모듈러 로봇 결합 메커니즘을 제안하였다. 또한 각 모듈러 로봇 결합 메커니즘에 따른 결합 알고리즘을 제시하였다. 그리고 제안된 구조를 실제 구현하여 구조의 유용성을 검증하였다.

Inhibitory Effect of Carnosol on Phthalic Anhydride-Induced Atopic Dermatitis via Inhibition of STAT3

  • Lee, Do Yeon;Hwang, Chul Ju;Choi, Ji Yeon;Park, Mi Hee;Song, Min Ji;Oh, Ki Wan;Son, Dong Ju;Lee, Seung Hwa;Han, Sang Bae;Hong, Jin Tae
    • Biomolecules & Therapeutics
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    • 제25권5호
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    • pp.535-544
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    • 2017
  • Carnosol is a phenolic antioxidant present in rosemary (Rosmarinus officinalis). It is known for anti-inflammatory effects, analgesic activity and anti-cancer effects. However, no study has been dedicated yet to its effect on atopic dermatitis (AD). Here, we show that carnosol effectively inhibited LPS-induced nitric oxide (NO) generation and expression of inflammatory marker proteins (iNOS and COX-2) in RAW 264.7 cells. In addition, carnosol effectively inhibits the phosphorylation of STAT3 and DNA binding activity in RAW 264.7 cells. Pull down assay and docking model analysis showed that carnosol directly binds to the DNA binding domain (DBD) of STAT3. We next examined the anti-atopic activity of carnosol ($0.05{\mu}g/cm^2$) using 5% Phthalic anhydride (PA)-induced AD model in HR1 mice. Carnosol treatment significantly reduced 5% PA-induced AD like skin inflammation in skin tissues compared with control mice. Moreover, carnosol treatment inhibits the expression of iNOS and COX-2 in skin tissue. In addition, the levels of $TNF-{\alpha}$, $IL-1{\beta}$, and Immunoglobulin-E in blood serum was significantly decreased in carnosol treated mice compared with those of 5% PA treated group. Furthermore, the activation of STAT3 in skin tissue was decreased in carnosol treated mice compared with control mice. In conclusion, these findings suggest that carnosol exhibited a potential anti-AD activity by inhibiting pro-inflammatory mediators through suppression of STAT3 activation via direct binding to DBD of STAT3.

Discovery of Cyclin-dependent Kinase Inhibitor, CR229, Using Structure-based Drug Screening

  • Kim, Min-Kyoung;Min, Jae-Ki;Choi, Bu-Young;Lim, Hae-Young;Cho, Youl-Hee;Lee, Chul-Hoon
    • Journal of Microbiology and Biotechnology
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    • 제17권10호
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    • pp.1712-1716
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    • 2007
  • To generate new scaffold candidates as highly selective and potent cyelin-dependent kinase (CDK) inhibitors, structure-based drug screening was performed utilizing 3D pharmacophore conformations of known potent inhibitors. As a result, CR229 (6-bromo-2,3,4,9-tetrahydro-carbolin-1-one) was generated as the hit-compound. A computational docking study using the X-ray crystallographic structure of CDK2 in complex with CR229 was evaluated. This predicted binding mode study of CR229 with CDK2 demonstrated that CR229 interacted effectively with the Leu83 and Glu81 residues in the ATP-binding pocket of CDK2 for the possible hydrogen bond formation. Furthermore, biochemical studies on inhibitory effects of CR229 on various kinases in the human cervical cancer HeLa cells demonstrated that CR229 was a potent inhibitor of CDK2 ($IC_{50}:\;3\;{\mu}M$), CDKI ($IC_{50}:\;4.9\;{\mu}M$), and CDK4 ($IC_{50}:\;3\;{\mu}M$), yet had much less inhibitory effect ($IC_{50}:>20\;{\mu}M$) on other kinases, such as casein kinase 2-${\alpha}1$ (CK2-${\alpha}1$), protein kinase A (PKA), and protein kinase C (PKC). Accordingly, these data demonstrate that CR229 is a potent CDK inhibitor with anticancer efficacy.

Biophysical Studies Reveal Key Interactions between Papiliocin-Derived PapN and Lipopolysaccharide in Gram-Negative Bacteria

  • Durai, Prasannavenkatesh;Lee, Yeongjoon;Kim, Jieun;Jeon, Dasom;Kim, Yangmee
    • Journal of Microbiology and Biotechnology
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    • 제28권5호
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    • pp.671-678
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    • 2018
  • Papiliocin, isolated from the swallowtail butterfly (Papilio xuthus), is an antimicrobial peptide with high selectivity against gram-negative bacteria. We previously showed that the N-terminal helix of papiliocin (PapN) plays a key role in the antibacterial and anti-inflammatory activity of papiliocin. In this study, we measured the selectivity of PapN against multidrug-resistant gram-negative bacteria, as well as its anti-inflammatory activity. Interactions between Trp2 of PapN and lipopolysaccharide (LPS), which is a major component of the outer membrane of gram-negative bacteria, were studied using the Trp fluorescence blue shift and quenching in LPS micelles. Furthermore, using circular dichroism, we investigated the interactions between PapN and LPS, showing that LPS plays critical roles in peptide folding. Our results demonstrated that Trp2 in PapN was buried deep in the negatively charged LPS, and Trp2 induced the ${\alpha}$-helical structure of PapN. Importantly, docking studies determined that predominant electrostatic interactions of positively charged arginine residues in PapN with phosphate head groups of LPS were key factors for binding. Similarly, hydrophobic interactions by aromatic residues of PapN with fatty acid chains in LPS were also significant for binding. These results may facilitate the development of peptide antibiotics with anti-inflammatory activity.

Two Flavonoid-Based Compounds from Murraya paniculata as Novel Human Carbonic Anhydrase Isozyme II Inhibitors Detected by a Resazurin Yeast-Based Assay

  • Sangkaew, Anyaporn;Samritsakulchai, Nawara;Sanachai, Kamonpan;Rungrotmongkol, Thanyada;Chavasiri, Warinthorn;Yompakdee, Chulee
    • Journal of Microbiology and Biotechnology
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    • 제30권4호
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    • pp.552-560
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    • 2020
  • Human carbonic anhydrase (CA) isozyme II has been used as protein target for disorder treatment including glaucoma. Current clinically used sulfonamide-based CA inhibitors can induce side effects, and so alternatives are required. This study aimed to investigate a natural CA inhibitor from Murraya paniculata. The previously developed yeast-based assay was used to screen 14 compounds isolated from M. paniculata and identified by NMR analysis for anti-human CA isozyme II (hCAII) activity. Cytotoxicity of the compounds was also tested using the same yeast-based assay but in a different cultivation condition. Two flavonoid candidate compounds, 5, 6, 7, 8, 3', 4', 5'-heptamethoxyflavone (4) and 3, 5, 7, 8, 3', 4', 5'-heptamethoxyflavone (9), showed potent inhibitory activity against hCAII with a minimal effective concentration of 10.8 and 21.5 μM, respectively, while they both exhibited no cytotoxic effect, even at the highest concentration tested (170 μM). The results from an in vitro esterase assay of the two candidates confirmed their hCAII inhibitory activity with IC50 values of 24.0 and 34.3 μM, respectively. To investigate the potential inhibition mechanism of compound 4, in silico molecular docking was performed using the FlexX and SwissDock software. This revealed that compound 4 coordinated with the Zn2+ ion in the hCAII active site through its methoxy oxygen at a distance of 1.60 Å (FlexX) or 2.29 Å (SwissDock). The interaction energy of compound 4 with hCAII was -13.36 kcal/mol. Thus, compound 4 is a potent novel flavonoid-based hCAII inhibitor and may be useful for further anti-CAII design and development.

GFP를 이용하여 in-vivo에서 추적한 Bad와 Bcl-XL의 Mitochondria 이동 (Bad Translocation to Mitochondria with Bcl-XL Traced in-vivo by Using GFP)

  • 윤수한;김진영;박승우;안영환;안영민;조기홍;조경기
    • Journal of Korean Neurosurgical Society
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    • 제29권10호
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    • pp.1283-1288
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    • 2000
  • Objectives : The subcellular locations of Bad, Bid, Bax and Bcl-XL change during apoptosis and this change is important for the regulation of cell death. The purpose this study was to elucidate binding of Bad with Bcl-XL in vivo Methods : We mads Bad with Green Fluorescent Protein(GFP) using PCR method. We transfected and overexpressed GFP-Bad with or without Bcl-XL cotransfection in living COS-7 cell. Results : Bad and Bcl- XL bind one another in healthy living cells and this association controled mitochondrial docking. In the absence of Bad-XL, Bad was mainly cytosolic and partially bound to mitochondria. Upon coexpression of Bad and Bcl-XL, most of Bad translocated to mitochondria. These should suggest that Bad binds to the mitochondrial and cytoplasmic forms of Bcl-XL and Bad bound to cytoplasmic Bcl-XL translocates to mitochondria. These in vivo findings confirm that Bad make a complexes with Bcl- XL and cause mitochondrial translocation of Bad-Bcl-XL complex.

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경사 평판에 충돌하는 초음속 과소팽창 제트에 관한 실험적 연구 (An Experimental Study of Supersonic Underexpanded Jet Impinging on an Inclined Plate)

  • 이택상;신완순;이정민;박종호;윤현걸;김윤곤
    • 한국추진공학회지
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    • 제3권4호
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    • pp.67-74
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    • 1999
  • 고체 물체 표면이나 지표면에 초음속 제트가 충돌할 때 발생되는 문제들은 다단 로켓의 분리, 우주공간에서의 도킹, 수직 이/착륙기, 제트 엔진의 배기가스, 가스터빈 블레이드, 지상 로켓 발사 등의 다양한 상황에서 일어나며 이러한 충돌제트의 유동은 아음속과 초음속 혼합영역, 충격파가 교차하는 영역, 팽창파, 난류 전단층 등의 매우 복잡한 구조를 이루고 있는 것으로 알려져 있다. 본 연구에서는 출구마하수 2, 축소-확대형 초음속 노즐을 통해 과소 팽창된 제트가 수직, 경사평판에 부딪힐 때 형성되는 표면압력분포 및 유동가시화 등을 초음속 유동시험장치를 이용하여 연구하였다. 평판에서의 최대압력은 수직일 경우보다 경사졌을 때 훨씬 더 컸으며, 이는 여러 충격파를 통한 압력 회복 때문이다. 또한, 평판이 자유제트의 첫 번째 충격파 셀 내에 위치할 때 과소 팽창비에 따른 표면압력분포는 서로 유사한 경향을 보여주었다.

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Identification of Anti-Cancer Targets of Eco-Friendly Waste Punica granatum Peel by Dual Reverse Virtual Screening and Binding Analysis

  • Usha, Talambedu;Goyal, Arvind Kumar;Lubna, Syed;Prashanth, H.P.;Mohan, T. Madhan;Pande, Veena;Middha, Sushil Kumar
    • Asian Pacific Journal of Cancer Prevention
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    • 제15권23호
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    • pp.10345-10350
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    • 2015
  • Background: Punica granatum (family: Lythraceae) is mainly found in Iran, which is considered to be its primary centre of origin. Studies on pomegranate peel have revealed antioxidant, anti-inflammatory, anti-angiogenesis activities, with prevention of premature aging and reducing inflammation. In addition to this it is also useful in treating various diseases like diabetes, maintaining blood pressure and treatment of neoplasms such as prostate and breast cancer. Objectives: In this study we identified anti-cancer targets of active compounds like corilagin (tannins), quercetin (flavonoids) and pseudopelletierine (alkaloids) present in pomegranate peel by employing dual reverse screening and binding analysis. Materials and Methods: The potent targets of the pomegranate peel were annotated by the PharmMapper and ReverseScreen 3D, then compared with targets identified from different Bioassay databases (NPACT and HIT's). Docking was then further employed using AutoDock pyrx and validated through discovery studio for studying molecular interactions. Results: A number of potent anti-cancerous targets were attained from the PharmMapper server according to their fit score and from ReverseScreen 3D server according to decreasing 3D scores. Conclusion: The identified targets now need to be further validated through in vitro and in vivo studies.

단백질 분자에 대한 proximity 연산을 위한 복셀 맵과 스피어 트리 구조 비교 (Comparison of Voxel Map and Sphere Tree Structures for Proximity Computation of Protein Molecules)

  • 김병주;이정은;김영준;김구진
    • 한국멀티미디어학회논문지
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    • 제15권6호
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    • pp.794-804
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    • 2012
  • 단백질 분자에 대해 공간 상의 한 점으로부터의 최소 거리를 계산하거나, 임의의 점에 대한 충돌을 감지하는 등의 proximity query는 분자에 대한 기하학적 연산을 수행하기 위해 매우 중요한 기본 연산이다. Proximity query의 계산 시간 효율성은 분자가 어떤 자료구조로 표현되는가에 따라 크게 달라질 수 있다. 본 논문에서는 GPU 가속을 이용하여 효율적으로 proximity 연산을 수행하기 위한 기법을 제안하고자 한다. 분자에 대응하는 구의 집합에 대해 복셀 맵 (voxel map)과 스피어 트리 (sphere tree) 를 사용한 자료구조를 제안하며 각 자료구조에 대응되는 알고리즘을 제시한다. 또한, 1,000개~15,000개의 원자를 포함하는 분자에 대한 실험을 통해 두 자료구조의 성능이 기존 자료구조에 비해 최소 3배에서 최대 633배 향상되었음을 보인다.