Using theoretical molecular descriptors as well as partial least squares(PLS) regression,two quantitative structure-activity relationship(QSAR) models were developed for depuration rate constants(kd) of polychlorinate...Using theoretical molecular descriptors as well as partial least squares(PLS) regression,two quantitative structure-activity relationship(QSAR) models were developed for depuration rate constants(kd) of polychlorinated biphenyls(PCBs) in two species of mussels,Perna viridis and Dreissena polymorpha.The cross-validated Q2cum(an indicator of fitting of goodness) values for the two models are 0.501 and 0.756,and the standard deviation(SD) is 0.084 and 0.076,respectively.The achievement of satisfactory Q2cum and low SD values indicates good predictive ability and precision of the two models.The significant descriptors governing lgkd include polarizability(α),molecular volume(MV),molecular weight(Mw),molecular surface area(S),and total energy(TE).The key descriptors in the models reflect that van der Waals interactions play a dominant role in the depuration of PCBs.The depuration of PCBs in the two mussel species may be mainly attributed to the biota-water phase partitioning processes.展开更多
Microcystins(MCs) are produced by certain bloomforming cyanobacteria that can induce toxicity in various organs, including renal toxicity, reproductive toxicity, cardiotoxicity, and immunosuppressive effects. It has b...Microcystins(MCs) are produced by certain bloomforming cyanobacteria that can induce toxicity in various organs, including renal toxicity, reproductive toxicity, cardiotoxicity, and immunosuppressive effects. It has been a significant global environmental issue due to its harm to the aquatic environment and human health. Numerous investigators have demonstrated that MC exposure can induce a widespread epidemic of enterogastritis with symptoms similar to food poisoning in areas close to lakes. Both in vivo and in vitro studies have provided evidence of positive associations between MC exposure and gastrointestinal toxicity. The toxicity of MCs on the gastrointestinal tract is multidimensional. MCs can affect gastrointestinal barrier function and shift the structure of gut microbiota in different gut regions. Furthermore, MCs can inhibit the secretion of gastrointestinal digestive enzymes and the release of inflammatory cytokines, which affects the expression of immune-related genes in the intestine. The damage of the intestine is closely correlated to MC exposure because the intestine is the main site for the digestion and absorption of nutrients. The damage to the gastrointestinal tract due to MCs was summarized from different aspects, which can be used as a foundation for further exploration of molecular damage mechanisms.展开更多
基金Supported by the Major State Basic Research Development Program (973) of China (Grant No. 2006403303)the National Natural Science Foundation of China (Grant No. 20647003)the Program for New Century Excellent Talents in University
文摘Using theoretical molecular descriptors as well as partial least squares(PLS) regression,two quantitative structure-activity relationship(QSAR) models were developed for depuration rate constants(kd) of polychlorinated biphenyls(PCBs) in two species of mussels,Perna viridis and Dreissena polymorpha.The cross-validated Q2cum(an indicator of fitting of goodness) values for the two models are 0.501 and 0.756,and the standard deviation(SD) is 0.084 and 0.076,respectively.The achievement of satisfactory Q2cum and low SD values indicates good predictive ability and precision of the two models.The significant descriptors governing lgkd include polarizability(α),molecular volume(MV),molecular weight(Mw),molecular surface area(S),and total energy(TE).The key descriptors in the models reflect that van der Waals interactions play a dominant role in the depuration of PCBs.The depuration of PCBs in the two mussel species may be mainly attributed to the biota-water phase partitioning processes.
基金Supported by the National Natural Science Foundation of China under Grant Nos.60702033 60772076 (国家自然科学基金)+3 种基金the National High-Tech Research and Development Plan of China under Grant No.2007AA01Z171 (国家高技术研究发展计划(863)the Science Fund for Distinguished Young Scholars of Heilongjiang Province of China under Grant No.JC200611 (黑龙江省杰出青年科学基金)the Natural Science Foundation of Heilongjiang Province of China under Grant No.ZJG0705 (黑龙江省自然科学重点基金)the Foundation of Harbin Institute of Technology of China under Grant No.HIT.2003.53 (哈尔滨工业大学校基金)
基金Supported by Henan Natural Science Foundation,No.162300410267the National Nature Science Foundation of China,Nos.81773384 and 81472948
文摘Microcystins(MCs) are produced by certain bloomforming cyanobacteria that can induce toxicity in various organs, including renal toxicity, reproductive toxicity, cardiotoxicity, and immunosuppressive effects. It has been a significant global environmental issue due to its harm to the aquatic environment and human health. Numerous investigators have demonstrated that MC exposure can induce a widespread epidemic of enterogastritis with symptoms similar to food poisoning in areas close to lakes. Both in vivo and in vitro studies have provided evidence of positive associations between MC exposure and gastrointestinal toxicity. The toxicity of MCs on the gastrointestinal tract is multidimensional. MCs can affect gastrointestinal barrier function and shift the structure of gut microbiota in different gut regions. Furthermore, MCs can inhibit the secretion of gastrointestinal digestive enzymes and the release of inflammatory cytokines, which affects the expression of immune-related genes in the intestine. The damage of the intestine is closely correlated to MC exposure because the intestine is the main site for the digestion and absorption of nutrients. The damage to the gastrointestinal tract due to MCs was summarized from different aspects, which can be used as a foundation for further exploration of molecular damage mechanisms.
