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 

作者机构：Department of Biomedical Science and Environmental BiologyCollege of Life ScienceKaohsiung Medical UniversityKaohsiung807Taiwan Univ.LilleLaboratoire LASIREUMR CNRS 8516Equipe Physico-Chimie de l’EnvironnementLilleF-59000France Institute of Marine BiologyTaiwan Ocean UniversityKeelung202Taiwan Center of Excellence for the OceansTaiwan Ocean UniversityKeelung202Taiwan Center of Excellence for Ocean EngineeringTaiwan Ocean UniversityKeelung202Taiwan Research Center for Environmental MedicineKMU-Kaohsiung Medical UniversityKaohsiung807Taiwan Department of Marine Biotechnology and ResourcesNational Sun Yat-sen UniversityKaohsiung804Taiwan 

出 版 物：《BIOCELL》 (生物细胞（英文）)

年 卷 期：2021年第45卷第1期

页      面：65-77页

核心收录：

学科分类：08[工学] 0812[工学-计算机科学与技术（可授工学、理学学位）] 

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) 

主　　题：Cyanotoxins Predictive model Molinspiration Bioactivity score hERG blocker Carcinogenicity 

摘      要：Harmful algal blooms(HABs)that are formed by cyanobacteria have become a serious issue worldwide in recent *** can release a type of secondary metabolites called cyanotoxins into aquatic systems which may indirectly or directly provide health risks to the environment and *** 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 *** 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 *** are predicting some toxicological aspects of cyanobacteria here using chemcomputational tools with the hypothesis that cyanotoxins are providing a risk to human *** 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 *** 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 *** 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 *** shows activity through the GPCR ligand and protease,kinase,and enzyme inhibitor.