• 제목/요약/키워드: DOCK

검색결과 356건 처리시간 0.023초

Cinnamic acid derivatives as potential matrix metalloproteinase-9 inhibitors: molecular docking and dynamics simulations

  • Mohammad Hossein Malekipour;Farzaneh Shirani;Shadi Moradi;Amir Taherkhani
    • Genomics & Informatics
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    • 제21권1호
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    • pp.9.1-9.13
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    • 2023
  • Matrix metalloproteinase-9 (MMP-9) is a zinc and calcium-dependent proteolytic enzyme involved in extracellular matrix degradation. Overexpression of MMP-9 has been confirmed in several disorders, including cancers, Alzheimer's disease, autoimmune diseases, cardiovascular diseases, and dental caries. Therefore, MMP-9 inhibition is recommended as a therapeutic strategy for combating various diseases. Cinnamic acid derivatives have shown therapeutic effects in different cancers, Alzheimer's disease, cardiovascular diseases, and dental caries. A computational drug discovery approach was performed to evaluate the binding affinity of selected cinnamic acid derivatives to the MMP-9 active site. The stability of docked poses for top-ranked compounds was also examined. Twelve herbal cinnamic acid derivatives were tested for possible MMP-9 inhibition using the AutoDock 4.0 tool. The stability of the docked poses for the most potent MMP-9 inhibitors was assessed by molecular dynamics (MD) in 10 nanosecond simulations. Interactions between the best MMP-9 inhibitors in this study and residues incorporated in the MMP-9 active site were studied before and after MD simulations. Cynarin, chlorogenic acid, and rosmarinic acid revealed a considerable binding affinity to the MMP-9 catalytic domain (ΔGbinding < -10 kcal/ mol). The inhibition constant value for cynarin and chlorogenic acid were calculated at the picomolar scale and assigned as the most potent MMP-9 inhibitor from the cinnamic acid derivatives. The root-mean-square deviations for cynarin and chlorogenic acid were below 2 Å in the 10 ns simulation. Cynarin, chlorogenic acid, and rosmarinic acid might be considered drug candidates for MMP-9 inhibition.

항공 LiDAR 측량을 이용한 해운대 해안의 해안선 변화 분석 (Shoreline Change Analysis of Haeundae Beach Using Airborne LiDAR Survey)

  • 이재원;김용석;위광재
    • 대한토목학회논문집
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    • 제28권4D호
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    • pp.561-567
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    • 2008
  • 본 연구에서는 해안선 길이 변화량을 모니터링하기 위하여 RTK-GPS 측량방법과 최신 항공 LiDAR 측량 방법을 이용하여 분석하였다. 우선 해안선 길이를 추출하기 위하여 RTK-GPS 관측을 실시하고 관측시간대별 조위관측 자료를 비교하여 조석보정을 실시하였으며, 보정된 GPS자료에 대하여 Autocad Civil3D 프로그램으로 횡단면도를 작성하여 해안선을 추출하였다. 그리고 일정한 시간간격을 두고 2차에 걸쳐 RTK-GPS측량(1차 2007년 8월 29일, 2차 2007년 10월 6일)을 실시한후 해안선을 비교한 결과 2차 측량시의 해안선 길이는 1차 측량시 보다 약 21m 감소하였다. 또한, 항공 LiDAR 측량(2006년 12월 24일)의 결과와 비교한 1차 RTK-GPS 측량에 의한 해안선 길이가 약 15m 감소함을 알 수 있었다. 또한 침식과 퇴적에 대해서는 우측상단(선착장) 부분이 침식되고, 좌측하단(조선비치) 부분이 퇴적됨을 알 수 있었다. 이는 해수욕장의 개장에 따른 모래의 양빈과 태풍, 조류, 풍향 등 자연적인 영향으로 인하여 침식과 퇴적에 대한 면적이 변화하고 그에따라 해안선의 길이가 변화함을 알 수 있었다.

국내 자동차부두별 생산성 사례 분석 (A Case Study on the Productivity Analysis for Korean Automobile Ports)

  • 한대송;하도연;남형식
    • 한국항만경제학회지
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    • 제39권3호
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    • pp.21-32
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    • 2023
  • 국내 자동차 산업은, 과거부터 현재까지 지속적인 정부 지원 정책과 높은 기술력으로 인하여 성장하고 있다. 자동차 산업이 활발해짐에 따라, 자동차 부두의 역할 또한 중요성이 높아지고 있다. 하지만, 여전히 자동차부두와 관련된 연구는 미비한 실정이다. 이에, 국내 자동차부두의 실증 데이터를 활용하여 국내 자동차부두 생산성 사례분석을 진행하였다. 본 연구는, 내 자동차부두의 생산성 사례분석 결과를 토대로 국내 각 자동차 부두별 생산성을 비교분석하고 시사점 제시하는데 목적을 가진다. 생산성 분석의 경우 설비, 노동, 작업시간, 비용 생산성을 산출하였으며, 기간의 경우 2021년부터 2022년 2분기까지로 생산성 사례 분석을 실시하였다. 생산성 분석을 종합적으로 분석한 결과, 2021년부터 2022년 2분기까지 D부두가 모든 생산성에서 가장 높게 나타났으며, 그 다음으로는 B부두,C부두,A부두로 나타났다. 본 연구는 국내 자동차부두의 실제 기항 데이터를 활용한 생산성 분석으로, 각 자동차부두의 현재 상황을 파악하고 발전방향을 도출하였다는 점에서 유의미하다고 판단된다. 따라서, 본 연구 결과를 바탕으로 각 부두가 발전방향을 모색하고 보다 구체적인 전략을 수립에 기차 자료로 활용될 수 있을 것이다.

Design of BOG re-liquefaction system of 20,000 m3 liquid hydrogen carrier

  • Byeongchang Byeon;Hwalong You;Dongmin Kim;Keun Tae Lee;Mo Se Kim;Gi Dock Kim;Jung Hun Kim;Sang Yoon Lee;Deuk Yong Koh
    • 한국초전도ㆍ저온공학회논문지
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    • 제25권3호
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    • pp.49-55
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    • 2023
  • This paper presents the design of a re-liquefaction system as a BOG (boil-off gas) handling process in liquid hydrogen transport vessels. The total capacity of the re-liquefaction system was assumed to be 3 ton/day, with a BOR (boil-off rate) of 0.2 %/day inside the cargo. The re-liquefaction cycle was devised using the He-Brayton Cycle, incorporating considerations of BOG capacity and operational stability. The primary components of the system, such as compressors, expanders, and heat exchangers, were selected to meet domestically available specifications. Case studies were conducted based on the specifications of the components to determine the optimal design parameters for the re-liquefaction system. This encompassed variables such as helium mass flow rate, the number of compressors, compressor inlet pressure and compression ratio, as well as the quantity and composition of expanders. Additionally, an analysis of exergy destruction and exergy efficiency was carried out for the components within the system. Remarkably, while previous design studies of BOG re-liquefaction systems for liquid hydrogen vessels were confined to theoretical and analytical realms, this research distinguishes itself by accounting for practical implementation through equipment and system design.

Structural dynamics insights into the M306L, M306V, and D1024N mutations in Mycobacterium tuberculosis inducing resistance to ethambutol

  • Yustinus Maladan;Dodi Safari;Arli Aditya Parikesit
    • Genomics & Informatics
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    • 제21권3호
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    • pp.32.1-32.11
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    • 2023
  • Resistance to anti-tuberculosis drugs, especially ethambutol (EMB), has been widely reported worldwide. EMB resistance is caused by mutations in the embB gene, which encodes the arabinosyl transferase enzyme. This study aimed to detect mutations in the embB gene of Mycobacterium tuberculosis from Papua and to evaluate their impact on the effectiveness of EMB. We analyzed 20 samples of M. tuberculosis culture that had undergone whole-genome sequencing, of which 19 samples were of sufficient quality for further bioinformatics analysis. Mutation analysis was performed using TBProfiler, which identified M306L, M306V, D1024N, and E378A mutations. In sample TB035, the M306L mutation was present along with E378A. The binding affinity of EMB to arabinosyl transferase was calculated using AutoDock Vina. The molecular docking results revealed that all mutants demonstrated an increased binding affinity to EMB compared to the native protein (-0.948 kcal/mol). The presence of the M306L mutation, when coexisting with E378A, resulted in a slight increase in binding affinity compared to the M306L mutation alone. The molecular dynamics simulation results indicated that the M306L, M306L + E378A, M306V, and E378A mutants decreased protein stability. Conversely, the D1024N mutant exhibited stability comparable to the native protein. In conclusion, this study suggests that the M306L, M306L + E378A, M306V, and E378A mutations may contribute to EMB resistance, while the D1024N mutation may be consistent with continued susceptibility to EMB.

Robinetin Alleviates Metabolic Failure in Liver through Suppression of p300-CD38 Axis

  • Ji-Hye Song;Hyo-Jin Kim;Jangho Lee;Seung-Pyo Hong;Min-Yu Chung;Yu-Geun Lee;Jae Ho Park;Hyo-Kyoung Choi;Jin-Taek Hwang
    • Biomolecules & Therapeutics
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    • 제32권2호
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    • pp.214-223
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    • 2024
  • Metabolic abnormalities in the liver are closely associated with diverse metabolic diseases such as non-alcoholic fatty liver disease, type 2 diabetes, and obesity. The aim of this study was to evaluate the ameliorating effect of robinetin (RBN) on the significant pathogenic features of metabolic failure in the liver and to identify the underlying molecular mechanism. RBN significantly decreased triglyceride (TG) accumulation by downregulating lipogenesis-related transcription factors in AML-12 murine hepatocyte cell line. In addition, mice fed with Western diet (WD) containing 0.025% or 0.05% RBN showed reduced liver mass and lipid droplet size, as well as improved plasma insulin levels and homeostatic model assessment of insulin resistance (HOMA-IR) values. CD38 was identified as a target of RBN using the BioAssay database, and its expression was increased in OPA-treated AML-12 cells and liver tissues of WD-fed mice. Furthermore, RBN elicited these effects through its anti-histone acetyltransferase (HAT) activity. Computational simulation revealed that RBN can dock into the HAT domain pocket of p300, a histone acetyltransferase, which leads to the abrogation of its catalytic activity. Additionally, knock-down of p300 using siRNA reduced CD38 expression. The chromatin immunoprecipitation (ChIP) assay showed that p300 occupancy on the promoter region of CD38 was significantly decreased, and H3K9 acetylation levels were diminished in lipid-accumulated AML-12 cells treated with RBN. RBN improves the pathogenic features of metabolic failure by suppressing the p300-CD38 axis through its anti-HAT activity, which suggests that RBN can be used as a new phytoceutical candidate for preventing or improving this condition.

Identification of genomic diversity and selection signatures in Luxi cattle using whole-genome sequencing data

  • Mingyue Hu;Lulu Shi;Wenfeng Yi;Feng Li;Shouqing Yan
    • Animal Bioscience
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    • 제37권3호
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    • pp.461-470
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    • 2024
  • Objective: The objective of this study was to investigate the genetic diversity, population structure and whole-genome selection signatures of Luxi cattle to reveal its genomic characteristics in terms of meat and carcass traits, skeletal muscle development, body size, and other traits. Methods: To further analyze the genomic characteristics of Luxi cattle, this study sequenced the whole-genome of 16 individuals from the core conservation farm in Shandong region, and collected 174 published genomes of cattle for conjoint analysis. Furthermore, three different statistics (pi, Fst, and XP-EHH) were used to detect potential positive selection signatures related to selection in Luxi cattle. Moreover, gene ontology and Kyoto encyclopedia of genes and genomes pathway enrichment analyses were performed to reveal the potential biological function of candidate genes harbored in selected regions. Results: The results showed that Luxi cattle had high genomic diversity and low inbreeding levels. Using three complementary methods (pi, Fst, and XP-EHH) to detect the signatures of selection in the Luxi cattle genome, there were 2,941, 2,221 and 1,304 potentially selected genes identified, respectively. Furthermore, there were 45 genes annotated in common overlapping genomic regions covered 0.723 Mb, including PLAG1 zinc finger (PLAG1), dedicator of cytokinesis 3 (DOCK3), ephrin A2 (EFNA2), DAZ associated protein 1 (DAZAP1), Ral GTPase activating protein catalytic subunit alpha 1 (RALGAPA1), mediator complex subunit 13 (MED13), and decaprenyl diphosphate synthase subunit 2 (PDSS2), most of which were enriched in pathways related to muscle growth and differentiation and immunity. Conclusion: In this study, we provided a series of genes associated with important economic traits were found in positive selection regions, and a scientific basis for the scientific conservation and genetic improvement of Luxi cattle.

네트워크 약리학을 활용한 알레르기 비염에서의 몰약의 치료 효능 및 기전 예측 (Network pharmacology-based prediction of efficacy and mechanism of Myrrha acting on Allergic Rhinitis)

  • 임예빈;권빛나;김동욱;배기상
    • 대한한의학회지
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    • 제45권1호
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    • pp.114-125
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    • 2024
  • Objectives: Network pharmacology is an analysis method that explores drug-centered efficacy and mechanism by constructing a compound-target-disease network based on system biology, and is attracting attention as a methodology for studying herbal medicine that has the characteristics for multi-compound therapeutics. Thus, we investigated the potential functions and pathways of Myrrha on Allergic Rhinitis (AR) via network pharmacology analysis and molecular docking. Methods: Using public databases and PubChem database, compounds of Myrrha and their target genes were collected. The putative target genes of Myrrha and known target genes of AR were compared and found the correlation. Then, the network was constructed using STRING database, and functional enrichment analysis was conducted based on the Gene Ontology (GO) Biological process and Kyoto Encyclopedia of Genes and Genomes (KEGG) Pathways. Binding-Docking stimulation was performed using CB-Dock. Results: The result showed that total 3 compounds and 55 related genes were gathered from Myrrha. 33 genes were interacted with AR gene set, suggesting that the effects of Myrrha are closely related to AR. Target genes of Myrrha are considerably associated with various pathways including 'Fc epsilon RI signaling pathway' and 'JAK-STAT signaling pathway'. As a result of blinding docking, AKT1, which is involved in both mechanisms, had high binding energies for abietic acid and dehydroabietic acid, which are components of Myrrha. Conclusion: Through a network pharmacological method, Myrrha was predicted to have high relevance with AR by regulating AKT1. This study could be used as a basis for studying therapeutic effects of Myrrha on AR.

건조 선박 배관 내의 새로운 유세정 시스템에 관한 연구 (A Study on a Novel Pipe Flushing System within Dry Dock Ship Pipelines)

  • 노진철;김민식;손영득
    • 해양환경안전학회지
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    • 제30권2호
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    • pp.233-238
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    • 2024
  • 배관 세정 공정은 조선소 선박 건조과정에서 배관 설치 후 장비를 시운전하는 단계로 넘어가기 전에 최종적으로 배관 내부의 이물질을 제거하는 매우 중요한 공정이다. 만약에 배관 내에 이물질이 있는 상태에서 장비를 시운전하는 단계로 넘어갈 경우 이물질이 고가의 장비에 유입되어 펌프 및 기어, 베어링 등이 파손되는 요인이 된다. 특히 펌프나 유압 밸브 같은 경우는 아주 작은 이물질이라도 장비 속으로 유입이 되면 대형 사고로 이어지며, 이런 장비 사고는 주변에 장비 운전을 하는 작업자의 인명사고까지 연계되어 중대 재해의 잠재 원인이 되므로 조선소 고객인 선주들도 매우 집중적으로 확인하고 관리하는 공정이다. 이러한 문제점을 해결하기 위해 본 연구에서 기존의 배관 세정 공법에서 유세정 효과를 증가시킬 수 있도록 배관 내 세정 유체의 흐름을 증가할 수 있는 시스템을 제안한다.

컨테이너 선박 대형화에 따른 TEU 그룹별 하역량 효율성 비교분석 - A, B 터미널 입항 선박을 중심으로 (A Comparative Analysis on the Efficiency of Cargo Capacities by TEU Group According to Container Vessel Enlargement - Focusing on The Vessels Entering Terminal A and B)

  • 박신우;박창기
    • 한국항만경제학회지
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    • 제40권2호
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    • pp.175-189
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    • 2024
  • 컨테이너를 이용한 해상운송이 본격적으로 도입되면서 컨테이너 선박의 크기는 꾸준히 증가하고 있다. 선박대형화는 근본적으로 선사가 규모의 경제 실현을 목적으로 추진되는 것이기는 하나, 선박이 기항하는 항만운영 환경에 많은 영향을 미치게된다. 이러한 초대형 컨테이너 선박의 등장에 따른 효율성이 항만의 운영 관점에서 과연 타당한지에 대한 의문이 지속적으로 제기되었다. 이에 본 연구에서는 부산 신항 컨테이너 터미널 사의 내부자료를 이용하여 2022년 1월부터 12월까지의 선박 규모별 효율성을 분석하였다. 분석 대상의 경우 A 컨테이너 터미널의 The Alliance에 가입된 선사별 입항 선박과 B 컨테이너 터미널의 The Alliance 및 2M에 가입된 선사별 입항 선박을 대상으로 하였으며, 투입변수는 선박규모(TEU), 총 접안시간, 순 작업시간을 선정하였고, 산출변수는 해당 컨테이너 터미널 화물처리실적으로 선정하였다. 분석결과 선박 규모별 효율성은 규모가 커질수록 낮은 선형의 컨테이너 선박에 비하여 높은 효율성을 나타내는 것으로 분석되었다.