Toxicity prediction of PHDDs and phenols in the light of nucleic acid bases and DNA base pair interaction
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- 作者：Sutapa Mondal Roya ; smr@ashd.svnit.ac.in" class="auth_mail" title="E-mail the corresponding author ; sutapa24@gmail.com" class="auth_mail" title="E-mail the corresponding author ; Debesh R. Royb ; Suban K. Sahooa
- 关键词：Toxicity ; Polyhalogenated dibenzo-p-dioxins ; Phenols ; NA bases ; QSTR ; Density functional theory
- 刊名：Journal of Molecular Graphics and Modelling
- 出版年：2015
- 出版时间：November 2015
- 年：2015
- 卷：62
- 期：Complete
- 页码：128-137
- 全文大小：1270 K
文摘
- •
Toxicity of a series of toxins (PHDD and PH) of 20 each is explained significantly.
- •
A QSTR investigation employing Density Functional Theory is performed.
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ΔN is quantified through toxins and NA/DNA bases/base pair’s interactions.
- •
Global (ΔN ) and local (
) are developed as new descriptors in QSTR parlance.- •
ΔN and
explains more than 90% of observed toxicity for the selected toxins.