title: Production of anti-amoxicillin ScFv antibody and simulation studying its molecular recognition mechanism for penicillins.
abstract: The molecular recognition mechanism of an antibody for its hapten is very interesting. The objective of this research was to study the intermolecular interactions of an anti-amoxicillin antibody with penicillin drugs. The single chain variable fragment (ScFv) antibody was generated from a hybridoma cell strain excreting the monoclonal antibody for amoxicillin. The recombinant ScFv antibody showed similar recognition ability for penicillins to its parental monoclonal antibody: simultaneous recognizing 11 penicillins with cross-reactivities of 18-107%. The three-dimensional structure of the ScFv antibody was simulated by using homology modeling, and its intermolecular interactions with 11 penicillins were studied by using molecular docking. Results showed that three CDRs are involved in antibody recognition; CDR L3 Arg 100, CDR H3 Tyr226, and CDR H3 Arg 228 were the key contact amino acid residues; hydrogen bonding was the main antibody-drug intermolecular force; and the core structure of penicillin drugs was the main antibody binding position. These results could explain the recognition mechanism of anti-amoxicillin antibody for amoxicillin and its analogs. This is the first study reporting the production of ScFv antibody for penicillins and stimulation studying its recognition mechanism.
authors.affiliation: a College of Veterinary Medicine, Agricultural University of Hebei , Baoding Hebei , China.
authors.forename: Jing
authors.initials: J
authors.lastname: Liu
authors.affiliation: b College of Animal Science and Technology, Agricultural University of Hebei , Baoding Hebei , China.
authors.forename: Hui C
authors.initials: HC
authors.lastname: Zhang
authors.affiliation: a College of Veterinary Medicine, Agricultural University of Hebei , Baoding Hebei , China.
authors.forename: Chang F
authors.initials: CF
authors.lastname: Duan
authors.affiliation: a College of Veterinary Medicine, Agricultural University of Hebei , Baoding Hebei , China.
authors.forename: Jun
authors.initials: J
authors.lastname: Dong
authors.affiliation: b College of Animal Science and Technology, Agricultural University of Hebei , Baoding Hebei , China.
authors.forename: Guo X
authors.initials: GX
authors.lastname: Zhao
authors.affiliation: a College of Veterinary Medicine, Agricultural University of Hebei , Baoding Hebei , China.
authors.forename: Jian P
authors.initials: JP
authors.lastname: Wang
authors.affiliation: b College of Animal Science and Technology, Agricultural University of Hebei , Baoding Hebei , China.
authors.forename: Nan
authors.initials: N
authors.lastname: Li
authors.affiliation: c Agricultural Bureau of Botou , Cangzhou Hebei , China.
authors.forename: Jin Z
authors.initials: JZ
authors.lastname: Liu
authors.affiliation: d Hangu Animal Health Supervision Institute , Tangshan Hebei , China.
authors.forename: Yu W
authors.initials: YW
authors.lastname: Li
mesh_terms: D000595:Amino Acid Sequence; D000658:Amoxicillin / Q000737:chemistry / Q000276:immunology*; D000888:Antibodies, Anti-Idiotypic / Q000096:biosynthesis* / Q000737:chemistry / Q000235:genetics*; D006241:Haptens / Q000737:chemistry* / Q000235:genetics*; D008958:Models, Molecular; D062105:Molecular Docking Simulation; D008969:Molecular Sequence Data; D010406:Penicillins / Q000737:chemistry / Q000276:immunology*; D057127:Single-Chain Antibodies / Q000737:chemistry*
chemical_list: D000888:Antibodies, Anti-Idiotypic; D006241:Haptens; D010406:Penicillins; D057127:Single-Chain Antibodies; D000658:Amoxicillin
keywords: Amoxicillin; ScFv antibody; homology modeling; molecular docking; monoclonal antibody; penicillin drugs