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Molecular Simulation of Interaction between Nitrofurans and Human Serum Albumin

CHEN Chang-yun1，HUA Chun1，XU Wang2，CHEN Shan-shan2，ZHAO Bo2   

  1. 1. School of Biochemical and Environmental Engineering, Nanjing Xiaozhuang University, Nanjing 211171, China；
    2. Jiangsu Key Laboratory of Biofunctional Materials, College of Chemistry and Materials Science, Nanjing Normal University,
    Nanjing 210023, China
  • Online:2013-10-15 Published:2013-09-27
  • Contact: CHEN Chang-yun1

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Abstract:

Nitrofurans have drawn much research attention due to their intensive toxicity and carcinogenic effect. The
interaction between nitrofurans and human serum albumin was investigated using molecular mechanics simulations. The
results showed that the binding energy between human serum albumin and furazolidone, furaltadone or nitrofurantoin
was －2005.00, －2120.20 kJ/mol and －1949.35 kJ/mol, respectively. Strong hydrogen bond force and electrostatic
force were formed between nitrofurans and the amino acid residues LYS199, SER202, PHE211, TRP214, ALA215 and
ARG218 in the active site. The interaction mechanisms between nitrofunans and human serum albumin were studied at
molecular level including binding sites and key groups. Our results will hopefully provide a theoretical basis for further
studying in vivo transportation, distribution, toxicity and molecular design of nutrofunans.

Key words: nitrofurans, human serum albumin, interaction mechanisms, molecular mechanics simulations

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