In Silico Study on Sulfated and Non-Sulfated Carbohydrate Chains from Proteoglycans in Cnidaria and Their Interaction with Collagen  

作　　者：Thomas Eckert Sabine Stotzel Monika Burg-Roderfeld Judith Sewing Thomas Lütteke Nikolay E.Nifantiev Johannes F.G.Vliegenthart Hans-Christian Siebert 

机构地区：[1]Institut für Biochemie und Endokrinologie,Veterinarmedizinische Fakultat,Justus-Liebig-Universität,GieBen,Germany [2]Klinik für Geburtshilfe,Gynakologie und Andrologie,Veterinarmedizinische Fakultat,Justus-Liebig-Universitat,GieBen,Germany [3]Coastal Research&Management,Kiel-Holtenau,Germany [4]Institut fur Virologie und Zellbiologie,Lübeck Universitat,Lubeck,Germany [5]N.D.Zelinsky Institute of Organic Chemistry,Russian Academy of Sciences,Moscow,Russian Federation [6]Department of Bio-Organic Chemistry,Bijvoet Center for Biomolecular Research,Utrecht University,Utrecht,The Netherlands [7]RI-B-NT-Research Institute of Bioinformatics and Nanotechnology,Kiel,Germany

出　　处：《Open Journal of Physical Chemistry》2012年第2期123-133,共11页物理化学期刊（英文）

基　　金：Elements of the project are financed by the European Commission’s Framework Program 7(BIO-NMR-00007)-Bio-NMR grant:Jellyfish protein NMR(BIO-NMR-00007)-IEP.

摘　　要：Proteoglycans and collagen molecules are interacting with each other thereby forming various connective tissues. The sulfation pattern of proteoglycans differs depending on the kind of tissue and/or the degree of maturation. Tissues from Cnidaria are suitable examples for exploration of the effects in relation to the presence and the absence of sulfate groups, when studying characteristic fragments of the long proteoglycan carbohydrate chains in silico. It has been described that a non-sulfated chondroitin appears as a scaffold in early morphogenesis of all nematocyst types in Hydra. On the other hand, sulfated glucosaminoglycans play an important role in various developmental processes of Cnidaria. In order to understand this biological phenomenon on a sub-molecular level we have analysed the structures of sulfated and non-sulfated proteoglycan carbohydrate chains as well as the structure of diverse collagen molecules with computational methods including quantum chemical calculations. The strong interactions between the sulfate groups of the carbohydrates moieties in proteoglycans and positively charged regions of collagen are essential in stabilizing various Cnidaria tissues but could hinder the nematocyst formation and its proper function. The results of our quantum chemical calculations show that the sulfation pattern has a significant effect on the conformation of chondroitin structures under study.Proteoglycans and collagen molecules are interacting with each other thereby forming various connective tissues. The sulfation pattern of proteoglycans differs depending on the kind of tissue and/or the degree of maturation. Tissues from Cnidaria are suitable examples for exploration of the effects in relation to the presence and the absence of sulfate groups, when studying characteristic fragments of the long proteoglycan carbohydrate chains in silico. It has been described that a non-sulfated chondroitin appears as a scaffold in early morphogenesis of all nematocyst types in Hydra. On the other hand, sulfated glucosaminoglycans play an important role in various developmental processes of Cnidaria. In order to understand this biological phenomenon on a sub-molecular level we have analysed the structures of sulfated and non-sulfated proteoglycan carbohydrate chains as well as the structure of diverse collagen molecules with computational methods including quantum chemical calculations. The strong interactions between the sulfate groups of the carbohydrates moieties in proteoglycans and positively charged regions of collagen are essential in stabilizing various Cnidaria tissues but could hinder the nematocyst formation and its proper function. The results of our quantum chemical calculations show that the sulfation pattern has a significant effect on the conformation of chondroitin structures under study.

关 键 词：Quantum Chemical Calculations PROTEOGLYCANS COLLAGEN Atom Force Microscopy CNIDARIA 

分 类 号：R73[医药卫生—肿瘤]