• Title/Summary/Keyword: docking model

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A development of the dynamic positioning(DP) system and model testing for performance estimation on katamaran type unmanned surface vehicle(USV) at open sea (무인쌍동선의 실해역 DP 성능평가를 위한 시스템 및 모형시험 검증 기법 개발)

  • Hyung-Do Song;Seok-Kyu Cho;Nam-Sun Son
    • Proceedings of the Korean Institute of Navigation and Port Research Conference
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    • 2022.11a
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    • pp.188-188
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    • 2022
  • 선박의 운용 효율을 높일 수 있는 방법인 무인 운용체계는 근래에 많은 관심을 받고 연구되어 왔다. 특히 무인수상선과 무인수중체의(USV-AUV)의 복합 운용 분야는 그 동안 어려움이 있었던 심해저 탐사 및 특수 임무 활용에 용이하여 많은 연구가 수행되고 있다. 본 연구에서는 쌍동선 형태인 무인수상선이 모선이 되고 무인수중체가 결합하여 충전하고 다시 진수하여 원거리 및 심해저 조건에서 무인수중체가 운용 가능하도록 하는 시스템의 일부인 USV-AUV의 docking을 위한 DP 시스템을 개발하고 선박해양플랜트연구소 해양공학수조에서 모형시험을 통해 이를 검증하였다. 또한, 실제 제작된 무인쌍동선과 추진 시스템을 활용하여 모형시험을 통해 검증한 DP 알고리즘을 적용하여 화성 제부도 앞바다에서 실선 DP 테스트를 수행하였다. 실 해역에서의 DP 시스템 테스트는 정확한 환경 조건의 계측 및 구현이 어려워 모형시험과 같은 정량적인 평가는 어렵지만, 정성적으로 DP 시스템이 작동하는 것을 확인할 수 있었다.

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Molecular characterization and docking dynamics simulation prediction of cytosolic OASTL switch cysteine and mimosine expression in Leucaena leucocephala

  • Harun-Ur-Rashid, Md.;Masakazu, Fukuta;Amzad Hossain, Md.;Oku, Hirosuke;Iwasaki, Hironori;Oogai, Shigeki;Anai, Toyoaki
    • Proceedings of the Korean Society of Crop Science Conference
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    • 2017.06a
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    • pp.36-36
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    • 2017
  • Out of twenty common protein amino acids, there are many kinds of non protein amino acids (NPAAs) that exist as secondary metabolites and exert ecological functions in plants. Mimosine (Mim), one of those NPAAs derived from L. leucocephala acts as an iron chelator and reversely block mammalian cell cycle at G1/S phases. Cysteine (Cys) is decisive for protein and glutathione that acts as an indispensable sulfur grantor for methionine and many other sulfur-containing secondary products. Cys biosynthesis includes consecutive two steps using two enzymes-serine acetyl transferase (SAT) and O-acetylserine (thiol)lyase (OASTL) and appeared in plant cytosol, chloroplast, and mitochondria. In the first step, the acetylation of the ${\beta}$-hydroxyl of L-serine by acetyl-CoA in the existence of SAT and finally, OASTL triggers ${\alpha}$, ${\beta}$-elimination of acetate from OAS and bind $H_2S$ to catalyze the synthesis of Cys. Mimosine synthase, one of the isozymes of the OASTLs, is able to synthesize Mim with 3-hydroxy-4-pyridone (3H4P) instead of $H_2S$ for Cys in the last step. Thus, the aim of this study was to clone and characterize the cytosolic (Cy) OASTL gene from L. leucocephala, express the recombinant OASTL in Escherichia coli, purify it, do enzyme kinetic analysis, perform docking dynamics simulation analysis between the receptor and the ligands and compare its performance between Cys and Mim synthesis. Cy-OASTL was obtained through both directional degenerate primers corresponding to conserved amino acid region among plant Cys synthase family and the purified protein was 34.3KDa. After cleaving the GST-tag, Cy-OASTL was observed to form mimosine with 3H4P and OAS. The optimum Cys and Mim reaction pH and temperature were 7.5 and $40^{\circ}C$, and 8.0 and $35^{\circ}C$ respectively. Michaelis constant (Km) values of OAS from Cys were higher than the OAS from Mim. Inter fragment interaction energy (IFIE) of substrate OAS-Cy-OASTL complex model showed that Lys, Thr81, Thr77 and Gln150 demonstrated higher attraction force for Cys but 3H4P-mimosine synthase-OAS intermediate complex showed that Gly230, Tyr227, Ala231, Gly228 and Gly232 might provide higher attraction energy for the Mim. It may be concluded that Cy-OASTL demonstrates a dual role in biosynthesis both Cys and Mim and extending the knowledge on the biochemical regulatory mechanism of mimosine and cysteine.

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GPS-based monitoring and modeling of the ionosphere and its applications for high accuracy correction in China

  • Yunbin, Yuan;Jikun, Ou;Xingliang, Huo;Debao, Wen;Genyou, Liu;Yanji, Chai;Renggui, Yang;Xiaowen, Luo
    • Proceedings of the Korean Institute of Navigation and Port Research Conference
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    • v.2
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    • pp.203-208
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    • 2006
  • The main research conducted previously on GPS ionosphere in China is first introduced. Besides, the current investigations include as follows: (1) GPS-based spatial environmental, especially the ionosphere, monitoring, modeling and analysis, including ground/space-based GPS ionosphere electron density (IED) through occultation/tomography technologies with GPS data from global/regional network, development of a GNSS-based platform for imaging ionosphere and atmosphere (GPFIIA), and preliminary test results through performing the first 3D imaging for the IED over China, (2) The atmospheric and ionospheric modeling for GPS-based surveying, navigation and orbit determination, involving high precisely ionospheric TEC modeling for phase-based long/median range network RTK system for achieving CM-level real time positioning, next generation GNSS broadcast ionospheric time-delay algorithm required for higher correction accuracy, and orbit determination for Low-Earth-orbiter satellites using single frequency GPS receivers, and (3) Research products in applications for national significant projects: GPS-based ionospheric effects modeling for precise positioning and orbit determination applied to China's manned space-engineering, including spatial robot navigation and control and international space station intersection and docking required for related national significant projects.

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Ginsenoside Ro, an oleanolic saponin of Panax ginseng, exerts anti-inflammatory effect by direct inhibiting toll like receptor 4 signaling pathway

  • Xu, Hong-Lin;Chen, Guang-Hong;Wu, Yu-Ting;Xie, Ling-Peng;Tan, Zhang-Bin;Liu, Bin;Fan, Hui-Jie;Chen, Hong-Mei;Huang, Gui-Qiong;Liu, Min;Zhou, Ying-Chun
    • Journal of Ginseng Research
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    • v.46 no.1
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    • pp.156-166
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    • 2022
  • Background: Panax ginseng Meyer (P. ginseng), a herb distributed in Korea, China and Japan, exerts benefits on diverse inflammatory conditions. However, the underlying mechanism and active ingredients remains largely unclear. Herein, we aimed to explore the active ingredients of P. ginseng against inflammation and elucidate underlying mechanisms. Methods: Inflammation model was constructed by lipopolysaccharide (LPS) in C57BL/6 mice and RAW264.7 macrophages. Molecular docking, molecular dynamics, surface plasmon resonance imaging (SPRi) and immunofluorescence were utilized to predict active component. Results: P. ginseng significantly inhibited LPS-induced lung injury and the expression of proinflammatory factors, including TNF-α, IL-6 and IL-1β. Additionally, P. ginseng blocked fluorescencelabeled LPS (LPS488) binding to the membranes of RAW264.7 macrophages, the phosphorylation of nuclear factor-κB (NF-κB) and mitogen-activated protein kinases (MAPKs). Furthermore, molecular docking demonstrated that ginsenoside Ro (GRo) docked into the LPS binding site of toll like receptor 4 (TLR4)/myeloid differentiation factor 2 (MD2) complex. Molecular dynamic simulations showed that the MD2-GRo binding conformation was stable. SPRi demonstrated an excellent interaction between TLR4/ MD2 complex and GRo (KD value of 1.16 × 10-9 M). GRo significantly inhibited LPS488 binding to cell membranes. Further studies showed that GRo markedly suppressed LPS-triggered lung injury, the transcription and secretion levels of TNF-α, IL-6 and IL-1β. Moreover, the phosphorylation of NF-κB and MAPKs as well as the p65 subunit nuclear translocation were inhibited by GRo dose-dependently. Conclusion: Our results suggest that GRo exerts anti-inflammation actions by direct inhibition of TLR4 signaling pathway.

Structure-Based Virtual Screening and Biological Evaluation of Non-Azole Antifungal Agent

  • Lee, Joo-Youn;Nam, Ky-Youb;Min, Yong-Ki;Park, Chan-Koo;Lee, Hyun-Gul;Kim, Bum-Tae;No, Kyoung-Tai
    • Proceedings of the Korean Society for Bioinformatics Conference
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    • 2005.09a
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    • pp.139-143
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    • 2005
  • Cytochrome P450 14${\alpha}$-sterol demethylase enzyme (CYP51) is the target a of azole type antifungals. The azole blocks the ergosterol synthesis and thereby inhibits fungal growth. A three-dimensional (3D) homology model of CYP51 from Candida albicans was constructed based on the X-ray crystal structure of CYP51 from Mycobacterium tuberculosis. Using this model, the binding modes for the substrate (24-methylene-24, 25-dihydrolanosterol) and the known inhibitors (fluconazole, voriconazole, oxiconazole, miconazole) were predicted from docking. Virtual screening was performed employing Structure Based Focusing (SBF). In this procedure, the pharmacophore models for database search were generated from the protein-ligands interactions each other. The initial structure-based virtual screening selected 15 compounds from a commercial available 3D database of approximately 50,000 molecule library, Being evaluated by a cell-based assay, 5 compounds were further identified as the potent inhibitors of Candida albicans CYP51 (CACYP51) with low minimal inhibitory concentration (MIC) range. BMD-09-01${\sim}$BMD-09-04 MIC range was 0.5 ${\mu}$g/ml and BMD-09-05 was 1 ${\mu}$g/ml. These new inhibitors provide a basis for some non-azole antifungal rational design of new, and more efficacious antifungal agents.

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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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    • v.25 no.5
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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.

Prediction of Protein-Protein Interaction Sites Based on 3D Surface Patches Using SVM (SVM 모델을 이용한 3차원 패치 기반 단백질 상호작용 사이트 예측기법)

  • Park, Sung-Hee;Hansen, Bjorn
    • The KIPS Transactions:PartD
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    • v.19D no.1
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    • pp.21-28
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    • 2012
  • Predication of protein interaction sites for monomer structures can reduce the search space for protein docking and has been regarded as very significant for predicting unknown functions of proteins from their interacting proteins whose functions are known. In the other hand, the prediction of interaction sites has been limited in crystallizing weakly interacting complexes which are transient and do not form the complexes stable enough for obtaining experimental structures by crystallization or even NMR for the most important protein-protein interactions. This work reports the calculation of 3D surface patches of complex structures and their properties and a machine learning approach to build a predictive model for the 3D surface patches in interaction and non-interaction sites using support vector machine. To overcome classification problems for class imbalanced data, we employed an under-sampling technique. 9 properties of the patches were calculated from amino acid compositions and secondary structure elements. With 10 fold cross validation, the predictive model built from SVM achieved an accuracy of 92.7% for classification of 3D patches in interaction and non-interaction sites from 147 complexes.

p-Coumaric Acid Potently Down-regulates Zebrafish Embryo Pigmentation: Comparison of in vivo Assay and Computational Molecular Modeling with Phenylthiourea

  • Kim, Dong-Chan;Kim, Seonlin;Hwang, Kyu-Seok;Kim, Cheol-Hee
    • Biomedical Science Letters
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    • v.23 no.1
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    • pp.8-16
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    • 2017
  • p-Coumaric acid is an organic compound that is a hydroxyl derivative of cinnamic acid. Due to its multiple biological activities p-coumaric acid has been widely studied in biochemical and cellular systems and is also considered as a useful therapeutic candidate for various neuronal diseases. However, the efficacy of p-coumaric acid on zebrafish developmental regulation has not been fully explored. In this study, therefore, we first investigated the action mechanism of the p-coumaric acid on the zebrafish development in a whole-organism model. p-Coumaric acid treated group significantly inhibited the pigmentation of the developing zebrafish embryos compared with control embryos without any severe side effects. In addition, p-coumaric acid down-regulated more effectively in a lower concentration than the well-known zebrafish's melanogenic inhibitor, phenylthiourea. We also compared the molecular docking property of p-coumaric acid with phenylthiourea on the tyrosinase's kojic acid binding site, which is the key enzyme of zebrafish embryo pigmentation. Interestingly, p-coumaric acid interacted with higher numbers of the amino acid residues and exhibited a tight binding affinity to the enzyme than phenylthiourea. Taken all together, these results strongly suggest that p-coumaric acid inhibits the activity of tyrosinase, consequently down-regulating zebrafish embryo pigmentation, and might play an important role in the reduction of dermal pigmentation. Thus, p-coumaric acid can be an effective and non-toxic ingredient for anti-melanogenesis functional materials.

Interaction Models of Substrate Peptides and β-Secretase Studied by NMR Spectroscopy and Molecular Dynamics Simulation

  • Lee, Jee-Young;Lee, Sung-Ah;Kim, Jin-Kyoung;Chae, Chi-Bom;Kim, Yangmee
    • Molecules and Cells
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    • v.27 no.6
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    • pp.651-656
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    • 2009
  • The formation of ${\beta}$-amyloid peptide ($A{\beta}$) is initiated from cleavage of amyloid precursor protein (APP) by a family of protease, ${\alpha}$-, ${\beta}$-, and ${\gamma}$-secretase. Sub W, a substrate peptide, consists of 10 amino acids, which are adjacent to the ${\beta}$-cleavage site of wild-type APP, and Sub M is Swedish mutant with double mutations on the left side of the ${\beta}$-cleavage site of APP. Sub W is a normal product of the metabolism of APP in the secretary pathway. Sub M is known to increase the efficiency of ${\beta}$-secretase activity, resulting in a more specific binding model compared to Sub W. Three-dimensional structures of Sub W and Sub M were studied by CD and NMR spectroscopy in water solution. On the basis of these structures, interaction models of ${\beta}$-secretase and substrate peptides were determined by molecular dynamics simulation. Four hydrogen bonds and one water-mediated interaction were formed in the docking models. In particular, the hydrogen bonding network of Sub M-BACE formed spread over the broad region of the active site of ${\beta}$-secretase (P5-P3'), and the side chain of P2- Asn formed a hydrogen bond specifically with the side chain of Arg235. These are more favorable to the cleavage of Sub M by ${\beta}$-secretase than Sub W. The two substrate peptides showed different tendency to bind to ${\beta}$-secretase and this information may useful for drug development to treat and prevent Alzheimer's disease.

Development and Tank Test of an Autonomous Underwater Vehicle 'ISiMI' (자율무인잠수정 테스트베드 이심이의 개발과 수조시험)

  • Jun, Bong-Huan;Park, Jin-Yeong;Lee, Pan-Mook;Lee, Fill-Youb;Oh, Jun-Ho
    • Journal of Ocean Engineering and Technology
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    • v.21 no.2 s.75
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    • pp.67-74
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    • 2007
  • Maritime and Ocean Engineering Research Institute (MOERI), a branch of KORDI, has designed and manufactured a model of an autonomous underwater vehicle (AUV) named ISiMI (Integrated Submergible for Intelligent Mission Implementation). ISiMI is an AUV platform to satisfy the various needs of experimental test required for development of challenging technologies newly investigated in the field of underwater robot; control and navigational algorithms and software architectures. The main design goal of ISiMI AUV is downsizing which will reduce substantially the operating cost compared to other vehicles previously developed in KORDI such as VORAM or DUSAUV. As a result of design and manufacturing process, ISiMI is implemented to be 1.2 m in length, 0.17 m in diameter and weigh 20 kg in air. A series of tank test is conducted to verify the basic functions of ISiMI in the Ocean Engineering Basin of MOERI, which includes manual control with R/F link, auto depth, auto heading control and a final approach control for underwater docking. This paper describes the implementation of ISiMI system and the experimental results to verify the function of ISiMI as a test-bed AUV platform.