N Sukumar - Computational Prediction of Antibody Binding Sites on Tetracycline Antibiotics: Electrostatic Potentials and Average Local Ionization Energies on Molecular Surfaces

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J. Phys. Chem. A,113 (4), 756-766 (2009)

   

  Abstract:

  Enzyme linked immunosorbent assay (ELISA) was used for the   analysis of tetracycline, chlortetracycline, oxytetracycline, and   their transformed compounds in environmental water samples. The   antibodies employed in ELISA showed high relative affinity for   tetracycline, epitetracycline, chlortetracycline, and   epichlortetracycline as compared to anhydrotetracycline,   epianhydrotetracycline, and anhydrochlortetracycline. The   specificity and crossreactivity of these antibodies are discussed   in relation to the electrostatic potentials and average local   ionization energies computed on the molecular surfaces of   tetracycline antibiotics and their transformed compounds with an   objective of identifying common features as well as differences   that may be related to the experimentally observed variation in   cross-reactivity values. The computations were performed at both   the HF/STO-3G and HF/6-31+G* levels using the Gaussian 98   program. The results in this study are based upon molecular   electrostatic potentials and local ionization energies computed   on isodensity molecular surfaces. The surface electrostatic   potentials are characterized in terms of a group of statistically   defined quantities, which include the average deviation, the   positive, negative, and total variances, positive and negative   surface extrema, and a parameter indicating the degree of   electrostatic balance.

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