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Updated: Jul 12, 2026

Protein Target Prediction and Validation of Small Molecule Compound
Published on: February 23, 2024
[Prediction of plasma protein binding of cephalosporins from polar molecular surface areas]
Xu-chun Fu1, Fang Ke, Shu-yu Zhan
1Department of Pharmacy, Zhejiang University City College, Hangzhou 310015, China. fuxc@zucc.edu.cn
Objective:
To predict the plasma protein binding rate of cephalosporins from their molecular structural parameters.
Methods:
The minimum energy conformations of cephalosporins were obtained from the optimization of the standard molecular geometry with the semiempirical self-consistent field molecular orbital calculation AM1 method; Mont Carlo method was used to calculate the polar molecular surface areas; the stepwise multiple regression analysis was used to obtain the correlation equations.
Results:
The plasma protein binding rate of cephalosporins (fb) was well correlated with their molecular weights (MW) and surface areas of hydrogen-bonding donors (SH). The regression equation was: fb=0.5057+2.861x10(-3) MW-0.1572SH+4.714x10(-3) SH2(n=22, r=0.9042).
Conclusion:
Plasma protein binding of cephalosporins is closely related with their lipophilicity and hydrogen- bonding potential. The plasma protein binding rate of cephalosporins can be predicted from their molecular weights and surface areas of hydrogen-bonding donors.
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