• Genomics & Informatics
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• v.12 no.4
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• pp.283-288
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• 2014

Among all serious diseases globally, diabetes (type 1 and type 2) still poses a major challenge to the world population. Several target proteins have been identified, and the etiology causing diabetes has been reasonably well studied. But, there is still a gap in deciding on the choice of a drug, especially when the target is mutated. Mutations in the KCNJ11 gene, encoding the kir6.2 channel, are reported to be associated with congenital hyperinsulinism, having a major impact in causing type 1 diabetes, and due to the lack of its 3D structure, an attempt has been made to predict the structure of kir6.2, applying fold recognition methods. The current work is intended to investigate the affinity of four phytochemicals namely, curcumin (Curcuma longa), genistein (Genista tinctoria), piperine (Piper nigrum), and pterostilbene (Vitis vinifera) in a normal as well as in a mutant kir6.2 model by adopting a molecular docking methodology. The phytochemicals were docked in both wild and mutated kir6.2 models in two rounds: blind docking followed by ATP-binding pocket-specific docking. From the binding pockets, the common interacting amino acid residues participating strongly within the binding pocket were identified and compared. From the study, we conclude that these phytochemicals have strong affinity in both the normal and mutant kir6.2 model. This work would be helpful for further study of the phytochemicals above for the treatment of type 1 diabetes by targeting the kir6.2 channel.

• Journal of the Korean Institute of Intelligent Systems
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• v.21 no.6
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• pp.692-697
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• 2011

There are many researches to develop robots that improve its mobility to adapt in various uneven environments. In the paper, a hybrid mobile robot that can dock with the other robot and transforms between wheeled robot and legged robot is proposed. The hybrid mobile robot platform has docking device with a peg and a cup module. In addition, the robot is possible to walk and drive according to condition of the road. A navigation algorithm of the hybrid mobile robot is proposed to improve the mobility of robots using docking algorithm based on image processing on the broken road and uneven terrain. The proposed method recognizes road condition through PSD sensor attached in front and bottom of the robot and selects an appropriate navigation method according to terrain surface. The proposed docking and navigation methods are verified through experiments using hybrid mobile robots.

• Journal of Advanced Navigation Technology
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• v.23 no.2
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• pp.125-133
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• 2019

In this paper, a new study was performed on the docking of AUV to docking station using light and light sensor system under the water. For this, a guiding system for AUV loading sensor system composed of lense, light sensor, signal processor, and processor and docking system with LED are proposed. An analysis on light sensor system and light-collecting lense to obtain accurate relative angle and measurement accuracy was performed. To prove this, the system was built and a basic experiment was performed. Finally, the feasibility of the developed docking system was verified the test in the water tank.

• Journal of Veterinary Science
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• v.23 no.3
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• pp.50.1-50.12
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• 2022

Background: There is an urgent need to find reliable and rapid bovine tuberculosis (bTB) diagnostics in response to the rising prevalence of bTB worldwide. Toll-like receptor 2 (TLR2) recognizes components of bTB and initiates antigen-presenting cells to mediate humoral immunity. Evaluating the affinity of antigens with TLR2 can form the basis of a new method for the diagnosis of bTB based on humoral immunity. Objectives: To develop a reliable and rapid strategy to improve diagnostic tools for bTB. Methods: In this study, we expressed and purified the sixteen bTB-specific recombinant proteins in Escherichia coli. The two antigenic proteins, MPT70 and MPT83, which were most valuable for serological diagnosis of bTB were screened. Molecular docking technology was used to analyze the affinity of MPT70, MPT83, dominant epitope peptide of MPT70 (M1), and dominant epitope peptide MPT83 (M2) with TLR2, combined with the detection results of enzyme-linked immunosorbent assay to evaluate the molecular docking effect. Results: The results showed that interaction surface Cα-atom root mean square deviation of proteins (M1, M2, MPT70, MPT83)-TLR2 protein are less than 2.5 A, showing a high affinity. It is verified by clinical serum samples that MPT70, MPT83, MPT70-MPT83 showed good diagnostic potential for the detection of anti-bTB IgG and M1, M2 can replace the whole protein as the detection antigen. Conclusions: Molecular docking to evaluate the affinity of bTB protein and TLR2 combined with ELISA provides new insights for the diagnosis of bTB.

• Bulletin of the Korean Chemical Society
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• v.33 no.5
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• pp.1597-1602
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• 2012

In this study, we determined the 3D-structure of Arabidopsis thaliana KAPAS by homology modeling. We then investigated the binding mode of compounds obtained from in-house library using computational docking methods. From the flexible docking study, we achieved high dock scores for the active compounds denoted in this study as compound $\mathbf{3}$ and compound $\mathbf{4}$. Thus, we highlight the flexibility of specific residues, Lys 312 and Phe 172, when used in active sites.

• Journal of Integrative Natural Science
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• v.10 no.2
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• pp.105-109
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• 2017

Urotensin-2 receptor (UTS2R) is the most potent vasoconstrictor and plays a major role in the pathophysiology of various cardiovascular diseases and becomes a potential target for human pharmacotherapy. Hence, we have performed molecular docking of six antagonists with different inhibitory activity against UTS2R into its binding site. The binding mode of these antagonists was obtained using Surflex dock program interfaced in Sybyl-X2.0. The residues such as GLN278, THR304, TYR305, THR300, LEU299, CYS302, ASP47, TYR100 and THR304 are found in interaction between UTS2R and its antagonists. This study could be useful for identifying and analyzing the important residues involved in binding site of UTS2R receptor.

• Bulletin of the Korean Chemical Society
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• v.32 no.4
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• pp.1241-1248
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• 2011

Three dimensional quantitative structure-activity relationships (3D-QSARs) between new thiosemicarbazone analogues (1-31) as a substrate molecule and their inhibitory activity against tyrosinase as a receptor were performed and discussed quantitatively using CoMFA (comparative molecular field analysis) and CoMSIA (comparative molecular similarity indices analysis) methods. According to the optimized CoMSIA 2 model obtained from the above procedure, inhibitory activities were mainly dependent upon H-bond acceptor favored field (36.5%) of substrate molecules. The optimized CoMSIA 2 model, with the sensitivity of the perturbation and the prediction, produced by a progressive scrambling analysis was not dependent on chance correlation. From molecular docking studies, it is supposed that the inhibitory activation of the substrate molecules against tyrosinase (PDB code: 1WX2) would not take place via uncompetitive inhibition forming a chelate between copper atoms in the active site of tyrosinase and thiosemicarbazone moieties of the substrate molecules, but via competitive inhibition based on H-bonding.

• Journal of Integrative Natural Science
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• v.8 no.3
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• pp.204-208
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• 2015

Pyrazole, ${\beta}$-lactam, salicidine, pyren and oxazole derivatives exhibit a broad spectrum of biological activities such as antimicrobial, anti-inflammatory and antitumor activities. With growing application on their synthesis and bioactivity, chemists and biologists in recent years have considerable attention on the research of these derivatives. In the view of potential importance of these derivatives, we have crystallized few of the derivatives and its report has been published. The present study focuses on docking studies of these derivatives against COX-2 enzyme. Docking studies using Schrodinger's GLIDE reveals that these derivatives shows better binding energy and score in the defined active site. These results may provide a guiding role to design a lead molecule which may reduce inflamation.

• Journal of Integrative Natural Science
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• v.6 no.3
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• pp.138-142
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• 2013

The HIV-1 envelope glycoprotein gp120 plays a vital role in the entry of the virus into the host cells. The crucial role of the glycoprotein suggests gp120 as potential drug target for the future antiviral therapies. Identification of the binding mode of small drug like compounds has been an important goal in drug design. In the current study we attempt to propose binding mode of indole derivatives in the binding pocket of gp120. These derivatives are reported to inhibit HIV-1 by acting as attachment inhibitors that bind to gp120 and prevent the gp120-CD4 interaction and thus inhibit the infectivity of HIV-1. To elucidate the molecular basis of the small molecules interactions to inhibit the glycoprotein function we employed the molecular docking simulation approach. This study provides insights to elucidate the binding pattern of indole-based gp120 inhibitors and may help in the rational design of novel HIV-1 inhibitors with improved potency.

• 제어로봇시스템학회:학술대회논문집
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• 2002.10a
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• pp.109.5-109
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• 2002

Autonomous underwater vehicles (AUVs) are unmanned underwater vessels to investigate sea environments, oceanography and deep-sea resources autonomously. Docking systems are required to increase the capability of the AUVs to recharge the batteries and to transmit data in real time in underwater. This paper presents a visual servo control system for an AUV to dock into an underwater station with a camera. To make the visual servo control system , this paper derives an optical flow model of a camera mounted on an AUV, where a CCD camera is installed at the nose center of the AUV to monitor the docking condition. This paper combines the optical flow equation of the camera with the AUV's equation o...