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A QSAR Model for Predicting the Anti HIV-1 Activity of TIBO Derivatives Using the Norm Indexes
Lei Li,Fangyou Yan,Xiangying Xu,Qingzhu Jia,Qiang Wang,Peisheng Ma 대한화학회 2016 Bulletin of the Korean Chemical Society Vol.37 No.6
As non-nucleoside reverse transcriptase inhibitors, tetrahydroimidazo [4,5,1-jk][1, 4] benzodiazepinone (TIBO) derivatives play an important role in treating acquired immunodeficiency syndrome (AIDS). The activities (The 50% antiviral inhibitory concentration, pIC50) of a series of HIV reverse transcriptase inhibitor TIBO derivatives were modeled by the quantitative structure-activity relationship (QSAR) method. Based on the norm indexes proposed by our group, a multiple linear regression (MLR) model was developed to estimate the pIC 50 of anti HIV-1 activity of TIBO derivatives. The squared correlation coefficients for training set (R 2 train) and test set (R 2 test) are 0.911 and 0.913, respectively. The average absolute relative deviation (ARD) and overall average absolute error (AAE) are 5.78% and 0.330, respectively. Comparison results with other references demonstrated that this norm-based model was efficient and could provide satisfying prediction results.
( Ying Zhou ),( Xiujun Gao ),( Cuijuan Shi ),( Mengying Li ),( Wenwen Jia ),( Zongze Shao ),( Peisheng Yan ) 한국균학회 2021 Mycobiology Vol.49 No.2
Despite recent studies, relatively few are known about the diversity of fungal communities in the deep Atlantic Ocean. In this study, we investigated the diversity of fungal communities in 15 different deep-sea sediments from the South Atlantic Ocean with a culturedependent approach followed by phylogenetic analysis of ITS sequences. A total of 29 fungal strains were isolated from the 15 deep-sea sediments. These strains belong to four fungal genera, including Aspergillus, Cladosporium, Penicillium, and Alternaria. Penicillium, accounting for 44.8% of the total fungal isolates, was a dominant genus. The antiaflatoxigenic activity of these deep-sea fungal isolates was studied. Surprisingly, most of the strains showed moderate to strong antiaflatoxigenic activity. Four isolates, belonging to species of Penicillium polonicum, Penicillium chrysogenum, Aspergillus versicolor, and Cladosporium cladosporioides, could completely inhibit not only the mycelial growth of Aspergillus parasiticus mutant strain NFRI-95, but also the aflatoxin production. To our knowledge, this is the first report to investigate the antiaflatoxigenic activity of culturable deep-sea fungi. Our results provide new insights into the community composition of fungi in the deep South Atlantic Ocean. The high proportion of strains that displayed antiaflatoxigenic activity demonstrates that deep-sea fungi from the Atlantic Ocean are valuable resources for mining bioactive compounds.