• Title/Summary/Keyword: Docking Mechanism

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Design of a Chain-Type Modular Robot (체인형 모둘러 로봇의 설계)

  • Lee, Bo-Hee;Lee, Sang-Kyung;Kong, Jung-Shik
    • Journal of the Korean Institute of Intelligent Systems
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    • v.19 no.5
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    • pp.674-682
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    • 2009
  • The modular robot is one which was developed to get over limit of the space movement for the mobile robot. The chain type robot in particular is connected by series each other and this form expression method is simple and easy to really make a docking method efficiently. However, the related studies were focused on the movement that used to be combination, and the movement of a cell independent mainly does not consist and have a problem to dock only in a direction, not to be connected with all directions. Therefore, we suggested a modular structure for quick, independent movement to solve such a problem and had own autonomy. In addition, we are intended to get some effectiveness for connection mechanism using one locking motor. In this paper, we dealt with the design for the mechanical and electrical points and docking algorithm including communication method. All of the structure is verified with real action experiment through the shape expressions of various application platform.

Mechanism of Wenshen Xuanbi Decoction in the treatment of osteoarthritis based on network pharmacology and experimental verification

  • Hankun You;Siyuan Song;Deren Liu;Tongsen Ren;Song Jiang Yin;Peng Wu;Jun Mao
    • The Korean Journal of Physiology and Pharmacology
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    • v.28 no.1
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    • pp.59-72
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    • 2024
  • To investigate the mechanism of Wenshen Xuanbi Decoction (WSXB) in treating osteoarthritis (OA) via network pharmacology, bioinformatics analysis, and experimental verification. The active components and prediction targets of WSXB were obtained from the TCMSP database and Swiss Target Prediction website, respectively. OA-related genes were retrieved from GeneCards and OMIM databases. Protein-protein interaction and functional enrichment analyses were performed, resulting in the construction of the Herb-Component-Target network. In addition, differential genes of OA were obtained from the GEO database to verify the potential mechanism of WSXB in OA treatment. Subsequently, potential active components were subjected to molecular verification with the hub targets. Finally, we selected the most crucial hub targets and pathways for experimental verification in vitro. The active components in the study included quercetin, linolenic acid, methyl linoleate, isobergapten, and beta-sitosterol. AKT1, tumor necrosis factor (TNF), interleukin (IL)-6, GAPDH, and CTNNB1 were identified as the most crucial hub targets. Molecular docking revealed that the active components and hub targets exhibited strong binding energy. Experimental verification demonstrated that the mRNA and protein expression levels of IL-6, IL-17, and TNF in the WSXB group were lower than those in the KOA group (p < 0.05). WSXB exhibits a chondroprotective effect on OA and delays disease progression. The mechanism is potentially related to the suppression of IL-17 and TNF signaling pathways and the down-regulation of IL-6.

Structural investigation of ginsenoside Rf with PPARγ major transcriptional factor of adipogenesis and its impact on adipocyte

  • Siraj, Fayeza Md;Natarajan, Sathishkumar;Huq, Md Amdadul;Kim, Yeon Ju;Yang, Deok Chun
    • Journal of Ginseng Research
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    • v.39 no.2
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    • pp.141-147
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    • 2015
  • Background: Adipocytes, which are the main cellular component of adipose tissue, are the building blocks of obesity. The nuclear hormone receptor $PPAR{\gamma}$ is a major regulator of adipocyte differentiation and development. Obesity, which is one of the most dangerous yet silent diseases of all time, is fast becoming a critical area of research focus. Methods: In this study, we initially aimed to investigate whether the ginsenoside Rf, a compound that is only present in Panax ginseng Meyer, interacts with $PPAR{\gamma}$ by molecular docking simulations. After we performed the docking simulation the result has been analyzed with several different software programs, including Discovery Studio, Pymol, Chimera, Ligplus, and Pose View. All of the programs identified the same mechanism of interaction between $PPAR{\gamma}$ and Rf, at the same active site. To determine the drug-like and biological activities of Rf, we calculate its absorption, distribution, metabolism, excretion, and toxic (ADMET) and prediction of activity spectra for substances (PASS) properties. Considering the results obtained from the computational investigations, the focus was on the in vitro experiments. Results: Because the docking simulations predicted the formation of structural bonds between Rf and $PPAR{\gamma}$, we also investigated whether any evidence for these bonds could be observed at the cellular level. These experiments revealed that Rf treatment of 3T3-L1 adipocytes downregulated the expression levels of $PPAR{\gamma}$ and perilipin, and also decreased the amount of lipid accumulated at different doses. Conclusion: The ginsenoside Rf appears to be promising compound that could prove useful in antiobesity treatments.

Swarm-bot Manufacture and System Control (스웜봇의 제작 및 시스템 제어)

  • Jeong, Su-Yeon;Lee, Seung-Won;Park, Jae-Sun;Kim, Dong-Hwan
    • Journal of Institute of Control, Robotics and Systems
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    • v.13 no.2
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    • pp.163-172
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    • 2007
  • A swarm-bot docking with two independent robots aiming at overcoming obstacles or climbing up/down stairs is introduced how it can be manufactured and controlled. Utilizing the fast mobility of the vehicle robot and cooperating between robots expands the applications of the robot. An algorithm for identifying the partner robot and its generic mechanism enabling the docking of two robots are addressed. The designed swarm-bot has advantages in terms of overcoming obstacle or stair climbing which is not easily implemented by a single robot, increasing the adaptability to the environment.

Investigation of Binding Modes of the Verapamil and Curcumin into Human P-glycoprotein (P-gp)

  • Gadhe, Changdev G.;Cho, Seung Joo
    • Journal of Integrative Natural Science
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    • v.6 no.4
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    • pp.205-210
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    • 2013
  • Human P-gp is a protein responsible for the multidrug resistance (MDR) and causes failure of cancer chemotherapy. Till date no X-ray crystal structure is reported for this membrane protein, which hampers active research in the field. We performed homology modeling to develop three dimensional (3D) model of P-gp, and docking studies of the verapamil and curcumin have been performed to gain insight into the interaction mechanism between inhibitors and P-gp. It was identified that the inhibitors docked into the upper part of P-gp and interacted through the hydrophobic interactions.

Development and Performance Evaluation of Hull Blasting Robot for Surface Pre-Preparation for Painting Process (도장전처리 작업을 위한 블라스팅 로봇 시스템 개발 및 성능평가)

  • Lee, JunHo;Jin, Taeseok
    • Journal of the Korean Institute of Intelligent Systems
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    • v.26 no.5
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    • pp.383-389
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    • 2016
  • In this paper, we present the hull blasting machine with vision-based weld bead recognition device for cleaning shipment exterior wall. The purpose of this study is to introduce the mechanism design of the high efficiency hull blasting machine using the vision system to recognize the weld bead. Therefore, we have developed a robot mechanism and drive controller system of the hull blasting robot. And hull blasting characteristics such as the climbing mechanism, vision system, remote controller and CAN have been discussed and compared with the experimental data. The hull blasting robots are able to remove rust or paint at anchor, so the re-docking is unnecessary. Therefore, this can save time and cost of undergoing re-docking process and build more vessels instead. The robot uses sensors to navigate safely around the hull and has a filter system to collect the fouling removed. We have completed a pilot test of the robot and demonstrated the drive control and CAN communication performance.

Comparative Reverse Screening Approach to Identify Potential Anti-neoplastic Targets of Saffron Functional Components and Binding Mode

  • Bhattacharjee, Biplab;Vijayasarathy, Sandhya;Karunakar, Prashantha;Chatterjee, Jhinuk
    • Asian Pacific Journal of Cancer Prevention
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    • v.13 no.11
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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.

Cellular activities and docking studies of eckol isolated from Ecklonia cava (Laminariales, Phaeophyceae) as potential tyrosinase inhibitor

  • Lee, Seung-Hong;Kang, Sung-Myung;Sok, Chang Hyun;Hong, Jin Tae;Oh, Jae-Young;Jeon, You-Jin
    • ALGAE
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    • v.30 no.2
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    • pp.163-170
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    • 2015
  • Tyrosinase inhibitors are an important component of cosmetic products. Our previous studies have proposed that eckol isolated from the brown alga Ecklonia cava, can be explored as a tyrosinase inhibitor. However, cellular activities and mechanism of action of eckol remain unknown. Therefore, the current study analyzed the eckol binding modes using the crystal structure of Bacillus megaterium tyrosinase. The effects of eckol on melanin synthesis induced by ${\alpha}$-melanocyte stimulating hormone in B16F10 melanoma cells were also investigated. We predicted the 3D structure of tyrosinase and used a docking algorithm to simulate binding between tyrosinase and eckol. These molecular modeling studies were successful (calculated binding energy value, $-115.84kcal\;mol^{-1}$) and indicated that eckol interacts with Asn205, His208, and Arg209. Furthermore, eckol markedly inhibited tyrosinase activity and melanin synthesis in B16F10 melanoma cells. We also found that eckol decreased the expression of tyrosinase, tyrosinase-related protein (TRP) 1, and TRP2. These results indicate that eckol is a potent inhibitor of melanogenesis, and this finding may be useful for the development of novel pharmaceutical and cosmetic agents.

Theoretical Characterization of Binding Mode of Organosilicon Inhibitor with p38: Docking, MD Simulation and MM/GBSA Free Energy Approach

  • Gadhe, Changdev G.;Balupuri, Anand;Kothandan, Gugan;Cho, Seung Joo
    • Bulletin of the Korean Chemical Society
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    • v.35 no.8
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    • pp.2494-2504
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    • 2014
  • P38 mitogen activated protein (MAP) kinase is an important anti-inflammatory drug target, which can be activated by responding to various stimuli such as stress and immune response. Based on the conformation of the conserved DFG loop (in or out), binding inhibitors are termed as type-I and II. Type-I inhibitors are ATP competitive, whereas type-II inhibitors bind in DFG-out conformation of allosteric pocket. It remains unclear that how these allosteric inhibitors stabilize the DFG-out conformation and interact. Organosilicon compounds provide unusual opportunity to enhance potency and diversity of drug molecules due to their low toxicity. However, very few examples have been reported to utilize this property. In this regard, we performed docking of an inhibitor (BIRB) and its silicon analog (Si-BIRB) in an allosteric binding pocket of p38. Further, molecular dynamics (MD) simulations were performed to study the dynamic behavior of the simulated complexes. The difference in the biological activity and mechanism of action of the simulated inhibitors could be explained based on the molecular mechanics/generalized Born surface area (MM/GBSA) binding free energy per residue decomposition. MM/GBSA showed that biological activities were related with calculated binding free energy of inhibitors. Analyses of the per-residue decomposed energy indicated that van der Waals and non-polar interactions were predominant in the ligand-protein interactions. Further, crucial residues identified for hydrogen bond, salt bridge and hydrophobic interactions were Tyr35, Lys53, Glu71, Leu74, Leu75, Ile84, Met109, Leu167, Asp168 and Phe169. Our results indicate that stronger hydrophobic interaction of Si-BIRB with the binding site residues could be responsible for its greater binding affinity compared with BIRB.

Development of Consumer demand Ginseng Products Using Saponin Modification Techniques (사포닌 변환에 의한 맞춤형 인삼제품개발)

  • Yang, Deok-Chun;Choi, Kwang-Tae
    • Proceedings of the Plant Resources Society of Korea Conference
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    • 2012.05a
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    • pp.8-8
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    • 2012
  • Ginseng have been traditionally used for strengthening immunity, providing nutrition and recovering health from fatigue. Recently, pharmaceutical activities of ginseng roots have been proven by many researches, and ginseng has become a world-famous medicinal plant. Ginseng saponin, ginsenoside, is one of the most important secondary metabolite in ginseng which has various pharmacological activities. Many studies have aimed to convert major ginsenosides to the more active minor ginsenoside Rg3 for consumer demand ginseng product. Microbial strain GS514 strain was isolated from soil around ginseng roots for enzymatic preparation of ginsenoside Rg3, which strain shows strong ability of converting ginsenoside Rb1and Rd into Rg3 in the solution with NaCl. The gene encoding a ${\beta}$-glucosidase from this GS514 was cloned and expressed in the BL21 (DE3) strain of Escherichia coli. The recombinant enzyme was purified and characterized. The molecular mass of purified was 87.5 kDa, as determined by SDS-PAGE. The gene sequence revealed significant homology to the family 3 glycoside hydrolases. The purified single enzyme also catalyzed the conversion of ginsenoside Rb1 into Rg3. This target enzyme will be able to produce as much saponin for consumer demand ginseng product. Anti-apoptotic proteins bind with pro-apoptotic proteins to induce apoptosis mechanism. Over expression of these anti-apoptotic proteins lead to several cancers by preventing apoptosis. Docking simulations were performed for anti-apoptotic proteins with several ginsenosides from Panax ginseng. Our finding shows ginsenosides particularly Rg3, Rh2 and Rf have more binding affinity with apoptotic proteins. Further, these docking system of each ginsenosides can be extended to experimental screen system for further brief confirmations of several diseases.

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