In silico assessment of human health risks caused by cyanotoxins from cyanobacteria  

作　　者：JIA-FONG HONG BAGHDAD OUDDANE JIANG-SHIOU HWANG HANS-UWE DAHMS 

机构地区：[1]Department of Biomedical Science and Environmental Biology,College of Life Science,Kaohsiung Medical University,Kaohsiung,807,Taiwan [2]Univ.Lille,Laboratoire LASIRE,UMR CNRS 8516,Equipe Physico-Chimie de l’Environnement,Lille,F-59000,France [3]Institute of Marine Biology,Taiwan Ocean University,Keelung,202,Taiwan [4]Center of Excellence for the Oceans,Taiwan Ocean University,Keelung,202,Taiwan [5]Center of Excellence for Ocean Engineering,Taiwan Ocean University,Keelung,202,Taiwan [6]Research Center for Environmental Medicine,KMU-Kaohsiung Medical University,Kaohsiung,807,Taiwan [7]Department of Marine Biotechnology and Resources,National Sun Yat-sen University,Kaohsiung,804,Taiwan

出　　处：《BIOCELL》2021年第1期65-77,共13页生物细胞（英文）

基　　金：funded by the Ministry of Science and Technology of Taiwan,R.O.C.to HUD,grant number MOST 107-2621-M-037-001,MOST108-2621-M-037-001,MOST 109-2621-M-037-001 provided for Tan,Han-Shih;supported by the Research Center for Environmental Medicine,Kaohsiung Medical University,Kaohsiung,Taiwan from The Featured Areas Research Center Program within the framework of the Higher Education Sprout Project by the Ministry of Education(MOE)in Taiwan;An NSYSU/KMU collaboration is acknowledged(108-PO25).

摘　　要：Harmful algal blooms(HABs)that are formed by cyanobacteria have become a serious issue worldwide in recent years.Cyanobacteria can release a type of secondary metabolites called cyanotoxins into aquatic systems which may indirectly or directly provide health risks to the environment and humans.Cyanotoxins provide some of the most powerful natural poisons including potent neurotoxins,hepatotoxins,cytotoxins,and endotoxins that may result in environmental health risks,and long-term morbidity and mortality to animals and humans.In this research,we used the chemcomputational tool Molinspiration for molecular property predictions,Pred-hERG 4.2 web software for cardiac toxicity prediction,and Pred-Skin 2.0 web software for predicting skin sensitization.We are predicting some toxicological aspects of cyanobacteria here using chemcomputational tools with the hypothesis that cyanotoxins are providing a risk to human health.We are using the tool Pred-hERG 4.2 to predict hERG channel blocking potential and the Pred-skin tool to predict skin sensitization due to cyanotoxins.The potential of anatoxin,ambigol,the microcystin group,and lyngbyatoxin A,lyngbyatoxin B,nodularin-R,and saxitoxin were predicted to cause skin sensitization in the final results(consensus model).Anatoxin-a and lyngbyatoxin were predicted to allow GI absorption and blood–brain barrier penetration.Among the 20 predicted cyanotoxins only aeruginosin 103-A,ambigol A,and ambigol were predicted by Pred-hERG 4.2 according to the applicability domain results as potential cardiotoxins with weak or moderate potency.Lyngbyatoxin shows activity through the GPCR ligand and protease,kinase,and enzyme inhibitor.

关 键 词：CYANOTOXINS Predictive model Molinspiration Bioactivity score hERG blocker CARCINOGENICITY 

分 类 号：TP3[自动化与计算机技术—计算机科学与技术]