• 대한화학회지
• /
• 제67권4호
• /
• pp.226-235
• /
• 2023

Chikungunya fever has a high morbidity rate in humans and is caused by chikungunya virus. There are no treatments available until now for this particular viral disease. The present study was carried out by selecting 19 flavonoids, which are available naturally in fruits, vegetables, tea, red wine and medicinal plants. The molecular docking of selected 19 flavonoids was carried out against the Chikungunya virus capsid protein using the Autodock4.2 software. Binding affinity analysis based on the Intermolecular interactions such as Hydrogen bonding and hydrophobic interactions and drug-likeness properties for all the 19 flavonoids have been carried out and it is found that the top four molecules are Chrysin, Fisetin, Naringenin and Biochanin A as they fit to the chikungunya protein and have binding energy of -8.09, -8.01, -7.6, and 7.3 kcal/mol respectively. This result opens up the possibility of applying these compounds in the inhibition of chikungunya viral protein.

• 대한화학회지
• /
• 제57권1호
• /
• pp.99-103
• /
• 2013

The present communication deals with the Pharmacophore modeling, 3D QSAR and docking analysis on series of Pyrimidine derivatives as potential calcium channel blockers. The computational studies showed hydrogen bond donor, hydrogen bond acceptor, and hydrophobic group are important features for calcium channel blocking activity. These studies showed that Pyrimidine scaffold can be utilized for designing of novel calcium channels blockers for CVS disorders.

• 한국항행학회논문지
• /
• 제23권2호
• /
• pp.125-133
• /
• 2019

본 논문에서는 수중에서 광과광센서를 이용하여 AUV의 도킹스테이션에의 도킹에 대한 새로운 연구를 하였다. 이를 위해 LED를 유도광원으로 사용하는 도킹스테이션과렌즈, 광 변위센서, 신호처리기, 연산처리기로 구성된 센서시스템 무인잠수정에 장착한 무인잠수정의 종단유도장치 시스템을 제안하였다. LED 복사광을 이용해 정밀한 상대각도 측정 정밀도를 얻을 수 있도록 집광렌즈 및 광센서 시스템의 원리해석과 이를 검증하기 위해 집광렌즈와 광센서 시스템을 직접 제작하고 기초실험을 수행하였으며 제작한 광학센서를 이용한 AUV와 도킹시스템을 제작하고 수조에서 기본적인 도킹시험을 수행하여 새로운 도킹 방법으로의 가능성을 검증하였다.

• Genomics & Informatics
• /
• 제15권4호
• /
• pp.142-146
• /
• 2017

More effective production of human insulin is important, because insulin is the main medication that is used to treat multiple types of diabetes and because many people are suffering from diabetes. The current system of insulin production is based on recombinant DNA technology, and the expression vector is composed of a preproinsulin sequence that is a fused form of an artificial leader peptide and the native proinsulin. It has been reported that the sequence of the leader peptide affects the production of insulin. To analyze how the leader peptide affects the maturation of insulin structurally, we adapted several in silico simulations using 13 artificial proinsulin sequences. Three-dimensional structures of models were predicted and compared. Although their sequences had few differences, the predicted structures were somewhat different. The structures were refined by molecular dynamics simulation, and the energy of each model was estimated. Then, protein-protein docking between the models and trypsin was carried out to compare how efficiently the protease could access the cleavage sites of the proinsulin models. The results showed some concordance with experimental results that have been reported; so, we expect our analysis will be used to predict the optimized sequence of artificial proinsulin for more effective production.

• 한국해양공학회지
• /
• 제22권4호
• /
• pp.78-83
• /
• 2008

In recent years, small boats used for marine leisure have been steadily increasing because of the increase in national income and the desire for marine leisure. But the repair of such small boats in dry dock has pointed out many faults in small FRP-shipbuilding in terms if workspace and manpower. Lifting a boat from the water to land is done with a crane or by hand using a sling around the bottom of the boat. But dry dock work is limited by the scale of the boat, which corresponds to the crane capacity, with carelessness making it possible to capsize a boat and endanger life. The purpose of this study was the development of a marine docking system that would improve economical efficiency and safety, for which we carried out concept design, model tests, structural analysis, etc.

• 대한화학회지
• /
• 제66권3호
• /
• pp.194-201
• /
• 2022

A simple, efficient, and cost-effective method has been employed for the synthesis of 2,4,5-trisubstituted imidazole derivatives (3a-j) containing quinoline substituent at 2^nd position. Title compounds were obtained by multicomponent reaction (MCR), involving aryl substituted 1,2-diketone, quinoline carbaldehyde and ammonium acetate in the presence of acetic acid solvent under mild reaction conditions. The newly synthesized quinoline containing imidazole derivatives were confirmed through FT-IR, ¹H-NMR, ¹³C-NMR and mass spectral analysis. In-vitro microplate alamar blue assay (MABA) to determine the MIC (minimum inhibitory concentration) values against Mycobacterium tuberculosis H37Rv was performed for the synthesized compounds. The synthesized compounds exhibited activity against Mycobacterium tuberculosis and among which compounds, 3d, 3f and 3i showed good activity. The highest activity was showed with compound 3i. The anti-mycobacterial activity results are well correlated with the computational molecular docking analysis, which was performed for the synthesized compounds prior to the evaluation of the activity.

• Bulletin of the Korean Chemical Society
• /
• 제29권5호
• /
• pp.921-927
• /
• 2008

Discovery of $\alpha$-glucosidase inhibitors has been actively pursued with the aim to develop therapeutics for the treatment of diabetes and the other carbohydrate mediated diseases. As a method for the discovery of new novel inhibitors of $\alpha$-glucosidase, we have addressed the performance of the computer-aided drug design protocol involving the homology modeling of $\alpha$-glucosidase and the structure-based virtual screening with the two docking tools: FlexX and the automated and improved AutoDock implementing the effects of ligand solvation in the scoring function. The homology modeling of $\alpha$-glucosidase from baker’s yeast provides a high-quality 3-D structure enabling the structure-based inhibitor design. Of the two docking programs under consideration, AutoDock is found to be more accurate than FlexX in terms of scoring putative ligands to the extent of 5-fold enhancement of hit rate in database screening when 1% of database coverage is used as a cutoff. A detailed binding mode analysis of the known inhibitors shows that they can be stabilized in the active site of $\alpha$- glucosidase through the simultaneous establishment of the multiple hydrogen bond and hydrophobic interactions. The present study demonstrates the usefulness of the automated AutoDock program with the improved scoring function as a docking tool for virtual screening of new $\alpha$-glucosidase inhibitors as well as for binding mode analysis to elucidate the activities of known inhibitors.

• 설비공학논문집
• /
• 제29권8호
• /
• pp.419-428
• /
• 2017

In this study, energy loss due to ventilation load in the dock system was analyzed through simulation. Also, flow generated in the dock system of the warehouse was measured using manufactured measuring devices. Numerical simulation was conducted by simulating the most common picking tasks by examining the actual working environment. Incompressible and unsteady turbulent flows were assumed, and the turbulence model was the k-e standard model. Proper grid was selected through grid dependency test. Measurement was conducted using Honeywell and Vaisala sensors, and flow and temperature inside the warehouse were measured and compared with simulation results to validate simulation. When comparing amount of loss occurring in two hours and amount of loss occurring in 15 minutes, docking time of the former was eight times longer but energy loss was 3.8 times lower. Ventilation load occurring during the initial period after opening docking system accounted for a large proportion of total ventilation load. Also, comparing the load when the dock was closed and the load when the truck was parked, ventilation load was significantly higher than load due to heat conduction from the wall. Therefore, in improving the docking system, it is effective to reduce the gap by improving compatibility of the docking system and truck, rather than wall material.

• Genomics & Informatics
• /
• 제19권4호
• /
• pp.46.1-46.11
• /
• 2021

Moringa oleifera is nowadays raising as the most preferred medicinal plant, as every part of the moringa plant has potential bioactive compounds which can be used as herbal medicines. Some bioactive compounds of M. oleifera possess potential anti-cancer properties which interact with the apoptosis protein p53 in cancer cell lines of oral squamous cell carcinoma. This research work focuses on the interaction among the selected bioactive compounds derived from M. oleifera with targeted apoptosis protein p53 from the apoptosis pathway to check whether the bioactive compound will induce apoptosis after the mutation in p53. To check the toxicity and drug-likeness of the selected bioactive compound derived from M. oleifera based on Lipinski's Rule of Five. Detailed analysis of the 3D structure of apoptosis protein p53. To analyze protein's active site by CASTp 3.0 server. Molecular docking and binding affinity were analyzed between protein p53 with selected bioactive compounds in order to find the most potential inhibitor against the target. This study shows the docking between the potential bioactive compounds with targeted apoptosis protein p53. Quercetin was the most potential bioactive compound whereas kaempferol shows poor affinity towards the targeted p53 protein in the apoptosis pathway. Thus, the objective of this research can provide an insight prediction towards M. oleifera derived bioactive compounds and target apoptosis protein p53 in the structural analysis for compound isolation and in-vivo experiments on the cancer cell line.

• 대한약학회:학술대회논문집
• /
• 대한약학회 2003년도 Proceedings of the Convention of the Pharmaceutical Society of Korea Vol.2-2
• /
• pp.65.2-65.2
• /
• 2003

88 selective COX-2 inhibitors belonging to three chemical classes (triaryl rings, diaryl cycloalkanopyrazoles, and diphenyl hydrazides) were studied using comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA). Partial least squares analysis produced statistically significant models with q values of 0.84 and 0.79 for CoMFA and CoMSIA, respectively. The key spatial properties were detected by careful analysis of the isocontour maps. The binding energies calculated from flexible docking correlated with inhibitory activities by the least-squares fit method. (omitted)