Electrophilicity-based charge transfer descriptor.
In line with the charge transfer (DeltaNmax = -mu/eta) proposed by Parr et al. (Parr, R. G.; Szentpály, L. V.; Liu, S. J. Am. Chem. Soc. 1999, 121, 1922), we propose an electrophilicity-based charge transfer (ECT) descriptor in this paper and validate it through the interaction between a series of chlorophenols and DNA bases. Application of ECT can be extended to the interaction of any toxin with the biosystem.
Padmanabhan
J
J
Chemical Laboratory, Central Leather Research Institute, Adyar, Chennai 600 020, India.
Parthasarathi
R
R
Subramanian
V
V
Chattaraj
P K
PK
D000225:Adenine / Q000737:chemistry; D020029:Base Pairing; D003596:Cytosine / Q000737:chemistry; D004247:DNA / Q000737:chemistry*; D004563:Electrochemistry / Q000379:methods; D006147:Guanine / Q000737:chemistry; D008958:Models, Molecular; D008968:Molecular Conformation; D011078:Polychlorinated Biphenyls / Q000737:chemistry; D021281:Quantitative Structure-Activity Relationship; D013941:Thymine / Q000737:chemistry
D006147:Guanine; D003596:Cytosine; D004247:DNA; D011078:Polychlorinated Biphenyls; D000225:Adenine; D013941:Thymine