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.
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.
UR - http://www.scopus.com/inward/record.url?scp=85024840310&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85024840310&partnerID=8YFLogxK
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 -