Next Article in Journal
Synthesis and X-ray Structure of the Inclusion Complex of Dodecamethylcucurbit[6]uril with 1,4-Dihydroxybenzene
Next Article in Special Issue
Facile Synthesis of Optically Active Imidazole Derivatives
Previous Article in Journal
Fast and Highly Efficient Solid State Oxidation of Thiols
Previous Article in Special Issue
Synthesis of 5-Acetoxymethyl- and 5-Hydroxymethyl-2-vinyl-furan
Article Menu

Export Article

Open AccessArticle
Molecules 2007, 12(4), 703-715; doi:10.3390/12040703

Investigation on the Binding of Polycyclic AromaticHydrocarbons with Soil Organic Matter: A Theoretical Approach

1
Department of Chemistry, Faculty of Science, Kasetsart University, Chatuchak, Bangkok, 10900, Thailand
2
The Center of Nanoscience KU, Kasetsart University, Bangkok 10900, Thailand
3
Department of Health Science, School of Natural Science, Dongduk Women’s University, Sungbuk-gu, Seoul, 136-714, Korea
*
Author to whom correspondence should be addressed.
Received: 26 February 2007 / Revised: 22 March 2007 / Accepted: 23 March 2007 / Published: 5 April 2007
(This article belongs to the Special Issue Heterocycles)
View Full-Text   |   Download PDF [477 KB, uploaded 18 June 2014]   |  

Abstract

Polycyclic aromatic hydrocarbons (PAHs) are ubiquitous contaminants of the terrestrial environment that have been designated as Environmental Protection Agency (EPA) Priority Pollutants. In this study, molecular modeling was used to examine the physical and chemical characteristics of soil organic matter (SOM), fulvic acid (FA) and humic acid (HA), as well as their binding interactions with PAHs. The molecular structures of 18 PAHs were built by using the SYBYL 7.0 program and then fully optimized by a semiempirical (AM1) method. A molecular docking program, AutoDock 3.05, was used to calculate the binding interactions between the PAHs, and three molecular structure models including FA (Buffle’s model), HA (Stevenson’s model) and SOM (Schulten and Schnitzer’s model). The π-π interactions and H-bonding interactions were found to play an important role in the intermolecular bonding of the SOM/PAHs complexes. In addition, significant correlations between two chemical properties, boiling point (bp) and octanol/water partition coefficient (Log Kow) and final docking energies were observed. The preliminary docking results provided knowledge of the important binding modes to FA, HA and SOM, and thereby to predict the sorption behavior of PAHs and other pollutants. View Full-Text
Keywords: PAHs; SOM; fulvic acid; humic acid; soil PAHs; SOM; fulvic acid; humic acid; soil
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

Scifeed alert for new publications

Never miss any articles matching your research from any publisher
  • Get alerts for new papers matching your research
  • Find out the new papers from selected authors
  • Updated daily for 49'000+ journals and 6000+ publishers
  • Define your Scifeed now

SciFeed Share & Cite This Article

MDPI and ACS Style

Saparpakorn, P.; Kim, J.H.; Hannongbua, S. Investigation on the Binding of Polycyclic AromaticHydrocarbons with Soil Organic Matter: A Theoretical Approach. Molecules 2007, 12, 703-715.

Show more citation formats Show less citations formats

Related Articles

Article Metrics

Article Access Statistics

1

Comments

[Return to top]

Molecules EISSN 1420-3049 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top