TY - JOUR
T1 - Computational search for aflatoxin binding proteins
AU - Wang, Ying
AU - Liu, Jinfeng
AU - Zhang, Lujia
AU - He, Xiao
AU - Zhang, John Z.H.
N1 - Funding Information:
This work was supported by the National Natural Science Foundation of China (Grants No. 21433004, 21403068, 21673074 and 31571786), Ministry of Science and Technology of China (Grant no. 2016YFA0501700), NYU Global Seed (Grant No. 20160401JZ), and Shanghai Putuo District (Grant No. 2014-A-02). X.H. also acknowledges the Young Top-Notch Talent Support Program of Shanghai, and the NYU-ECNU Center for Computational Chemistry at NYU Shanghai. L.Z. acknowledges the Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (the second phase) under Grant No. U1501501. We thank the Supercomputer Center of East China Normal University for providing us with computational time.
Publisher Copyright:
© 2017 Elsevier B.V.
PY - 2017
Y1 - 2017
N2 - Aflatoxin is one of the mycotoxins that contaminate various food products. Among various aflatoxin types (B1, B2, G1, G2 and M1), aflatoxin B1 is the most important and the most toxic one. In this study, through computational screening, we found that several proteins may bind specifically with different type of aflatoxins. Combination of theoretical methods including target fishing, molecular docking, molecular dynamics (MD) simulation, MM/PBSA calculation were utilized to search for new aflatoxin B1 binding proteins. A recently developed method for calculating entropic contribution to binding free energy called interaction entropy (IE) was employed to compute the binding free energy between the protein and aflatoxin B1. Through comprehensive comparison, three proteins, namely, trihydroxynaphthalene reductase, GSK-3b, and Pim-1 were eventually selected as potent aflatoxin B1 binding proteins. GSK-3b and Pim-1 are drug targets of cancers or neurological diseases. GSK-3b is the strongest binder for aflatoxin B1.
AB - Aflatoxin is one of the mycotoxins that contaminate various food products. Among various aflatoxin types (B1, B2, G1, G2 and M1), aflatoxin B1 is the most important and the most toxic one. In this study, through computational screening, we found that several proteins may bind specifically with different type of aflatoxins. Combination of theoretical methods including target fishing, molecular docking, molecular dynamics (MD) simulation, MM/PBSA calculation were utilized to search for new aflatoxin B1 binding proteins. A recently developed method for calculating entropic contribution to binding free energy called interaction entropy (IE) was employed to compute the binding free energy between the protein and aflatoxin B1. Through comprehensive comparison, three proteins, namely, trihydroxynaphthalene reductase, GSK-3b, and Pim-1 were eventually selected as potent aflatoxin B1 binding proteins. GSK-3b and Pim-1 are drug targets of cancers or neurological diseases. GSK-3b is the strongest binder for aflatoxin B1.
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U2 - 10.1016/j.cplett.2017.07.024
DO - 10.1016/j.cplett.2017.07.024
M3 - Article
AN - SCOPUS:85024840310
VL - 685
SP - 1
EP - 8
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
ER -