• Journal of the Korean Institute of Intelligent Systems
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• v.25 no.3
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• pp.236-241
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• 2015

This paper presents a study on transformable multiple quadruped robots by docking between robots and waist joints. This robot is able to go on a variety of angles because of mecanum wheels. It is also a hybrid design which allows robot use legs to overcome obstacles on complex terrains and wheels to move on flat ground. The robot is applied kinematics of mecanum wheels and walking, and its walking is based on specific patterns. Docking module is located in front and backside of robot, docking algorithm is suggested and fulfilled for docking between 2 robots. A waist joint is at the center of robot body for transformation and after docking and transformation, robot can activate new functions that carry something.

• Bulletin of the Korean Chemical Society
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• v.28 no.2
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• pp.211-219
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• 2007

The subtle but significant differences and thereby the lack of consensus in active site structures among the crystal structures of cyclin-dependent kinase 2 (CDK2) has hampered structure-based drug design. In this study, we devised a simple but effective ‘mutation, pharmacophore-guided docking, followed by mutation' strategy to generate an “average” CDK2 structure, which was used for ligand docking study to successfully reproduce 30 out of 32 X-ray ligand positions within 2.0 A of heavy atom RMSD. This novel docking method was applied for structure-based 3D QSAR with CoMSIA study of a series of structurally related ligands, which showed a good discrimination between CDK2 binders and nonbinders.

• Journal of Integrative Natural Science
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• v.10 no.3
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• pp.137-140
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• 2017

Diabetes mellitus has become a major growing public health problem worldwide. More than 90% of all diabetes cases are classified as type 2 diabetes (T2D), which is also known as non-insulin dependent diabetes. Protein tyrosine phosphatase 1B (PTP1B) plays an important role in the negative regulation of insulin signal transduction pathway and has emerged as novel therapeutic strategy for the treatment of type 2 diabetes. PTP1B inhibitors enhance the sensibility of insulin receptor (IR) and have favorable curing effect for insulin resistance-related diseases. Recently twelve anti-diabetic xanthones were isolated from the bark of Garcinia xanthochymus. Hence, in the present study, molecular docking was carried out for these twelve xanthones. The objective of this work is to study the interaction of the newly isolated xanthones with PTP1B. The docking results showed that xanthones have good interactions and has better docking score with PTP1B and suggest LYS120 and ASP181 are the important residues involved in interaction between PTP1B enzyme and the xanthones.

• Journal of Integrative Natural Science
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• v.9 no.1
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• pp.23-27
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• 2016

Hepatitis B virus is the leading source of liver disorders and is a global health problem and needs advancements in its treatment against increasing problems. Recently five vanitaracin derivatives were isolated from the fungus Talaromyces species which have anti-Hepatitis B virus activity. Hence, in the present study, molecular docking was carried out with five vanitaracin derivatives isolated from Talaromyces species and three known inhibitors.The objective of this work is to study the interaction of newly isolated compounds and compare its interaction with known inhibitors. The docking results revealed that vanitaracin derivatives have good interactions and has better docking score with the Hepatitis B virus and suggest SER2, SER4 and ASP30 are important residues involved in interaction with the inhibitors. These result authenticates vanitaracin derivatives contributes to inhibitory activity of Hepatitis B virus to treat liver disorders.

• Journal of the Korean Society of Marine Environment & Safety
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• v.19 no.3
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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.

• Journal of Ocean Engineering and Technology
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• v.36 no.3
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• pp.181-193
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• 2022

This study presents a mission management technique that is a key component of underwater docking system used to expand the operating range of autonomous underwater vehicle (AUV). We analyzed the docking scenario and AUV operating environment, defining the feasible initial area (FIA) level, event level, and global path (GP) command to improve the rate of docking success and AUV safety. Non-holonomic constraints, mounted sensor characteristic, AUV and mission state, and AUV behavior were considered. Using AUV and docking station, we conducted experiments on land and at sea. The first test was conducted on land to prevent loss and damage of the AUV and verify stability and interconnection with other algorithms; it performed well in normal and abnormal situations. Subsequently, we attempted to dock under the sea and verified its performance; it also worked well in a sea environment. In this study, we presented the mission management technique and showed its performance. We demonstrated AUV docking with this algorithm and verified that the rate of docking success was higher compared to those obtained in other studies.

• Asian Pacific Journal of Cancer Prevention
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• v.15 no.1
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• pp.111-116
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• 2014

Objective: To study potential targets of Danshensu via dual inverse docking. Method: PharmMapper and idTarget servers were used as tools, and the results were checked with the molecular docking program autodock vina in PyRx 0.8. Result: The disease-related target HRas was rated top, with a pharmacophore model matching well the molecular features of Danshensu. In addition, docking results indicated that the complex was also matched in terms of structure, H-bonds, and hydrophobicity. Conclusion: Dual inverse docking indicates that HRas may be a potential anticancer target of Danshensu. This approach can provide useful information for studying pharmacological effects of agents of interest.

• Special Issue of the Society of Naval Architects of Korea
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• 2008.09a
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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.

• Journal of Integrative Natural Science
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• v.4 no.4
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• pp.273-277
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• 2011

It's a threat for the public health that H1N1 (Influenza virus A) causes disease and transmits among humans. WHO (world health organization) declared that the infections caused by the new strain had reached pandemic proportions. The approved neuraminidase inhibitors (Zanamivir and Oseltamivir) and related investigative drug (BCX-1812) are potent, specific inhibitors of influenza A and B viruses. These drugs are highly effective to prevent influenza A and B infections. Early therapeutic use reduces illness duration and respiratory complications. Recently, we found one of the potent inhibitor of erystagallin A ($IC_{50}$ of 2.04 ${\mu}M$) for neuraminidase target, this inhibitor shows most similar structure to its natural substrate, sialic acid. Therefore, we chose 1l7f to get the receptor structure for docking study among many crystal structures. A docking study has been performed in Surflex-Dock module in SYBYL 8.1. In the present study, we attempt to compare the docking studies of pterocarpin and erystagallin A with neuraminidase receptor structure. In the previous report, the methoxy group of pterocarpin had H-bonding with Arg residues. The present docking results for erystagallin A showed the backbone of hydroxyl group shows significant H-bonding interactions with Arg152 and Arg292. The results showed that erystagallin A interacts more favorably with distinctive binding site rather than original active site. Therefore, we tried to reveal plausible binding mode and important amino acid for this inhibitor using docking and site id search calculations of Sybyl. The results obtained from this work may be utilized to design novel inhibitors for neuraminidase.

• Bulletin of the Korean Chemical Society
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• v.29 no.8
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• pp.1479-1484
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• 2008

Protein tyrosine phosphatase (PTP) 1B is the superfamily of PTPs and a negative regulator of multiple receptor tyrosine kinases (RTKs). Inhibition of protein tyrosine phosphatase 1B (PTP1B) has been proposed as a strategy for the treatment of type 2 diabetes and obesity. Recently, it has been reported that amentoflavone, a biflavonoid extracted from Selaginella tamariscina, inhibited PTP1B. In the present study, docking model between amentoflavone and PTP1B was determined using automated docking study. Based on this docking model and the interactions between the known inhibitors and PTP1B, we determined multiple pharmacophore maps which consisted of five features, two hydrogen bonding acceptors, two hydrogen bonding donors, and one lipophilic. Using receptor-oriented pharmacophore-based in silico screening, we searched the biflavonoid database including 40 naturally occurring biflavonoids. From these results, it can be proposed that two biflavonoids, sumaflavone and tetrahydroamentoflavone can be potent allosteric inhibitors, and the linkage at 5',8''-position of two flavones and a hydroxyl group at 4'-position are the critical factors for their allosteric inhibition. This study will be helpful to understand the mechanism of allosteric inhibition of PTP1B by biflavonoids and give insights to develop potent inhibitors of PTP1B.