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Matthew Paul Gleeson. Quantum chemical calculations to predict the LLNA skin sensitization potential for the Azalactones of the acyl chemical domain. (). King Mongkut's University of Technology North Bangkok. Central Library. : , 2017.
Quantum chemical calculations to predict the LLNA skin sensitization potential for the Azalactones of the acyl chemical domain
Name: Malinee Promkatkaew
Organization :
Kasetsart University Sriracha Campus. Faculty of Science at Sriracha
Email :
sfscimlp@src.ku.ac.th
Name: Supa Hannongbua
Organization :
Kasetsart University. Faculty of Science
Name: Matthew Paul Gleeson
Organization :
Kasetsart University. Faculty of Science
Email :
paul.gleeson@ku.ac.th
keyword:
Azalactones
LCSH:
Acylation
LCSH:
Quantum chemistry
Abstract:
In this work, we focus on the use of quantum chemical calculations to assess the
reactivity of chemicals of the acylating agent (Acyl) domain. Using a diverse set of chemicals
with a range of activities values in the LLNA assay, it is our desire to use this data to generate
and validate a predictive method to evaluate sensitization potential of the Acyl domain.
Physical chemistry approaches such as QSARs based on physico-chemical parameters and
quantum chemical calculations can prove very useful in helping discriminating sensitizers
(extreme, strong, moderate and weak) from nonsensitizers for skin sensitization potency.
Kinetic and thermodynamic information derived from the reaction potential energy surface of
each chemical will be used to rationalize the experimental skin sensitization response and this
understanding will underpin the predictive model. To this end, the reaction profiles of the
selected chemicals have been generated using a density functional theory (DFT) method M06-
2X/6-311+G(d,p). The effect of solvent was included using the polarizable continuum model
(PCM) consisting of water. A typical protein based nucleophile was approximated by -SCH3
(i.e. cysteine). The calculated energetic profiles and physico-chemical descriptors of the
chemicals were then assessed with respect to the experimental skin sensitization data (pEC3)
using QSAR based approaches.
King Mongkut's University of Technology North Bangkok. Central Library
Address:
BANGKOK
Email:
library@kmutnb.ac.th
Created:
2017
Modified:
2562-08-26
Issued:
2019-08-26
บทความ/Article
application/pdf
BibliograpyCitation :
In Chemical Society of Thailand under the Patronage of Her Royal Hghness Princess Chulabhorn Mahidol and King Mongkut's University of Technology North Bangkok Faculty of Applied Science. Pure and Applied Chemistry International Conference (PACCON 2017) (pp.1418-1422). Bangkok : Chemical Society of Thailand under the Patronage of Her Royal Hghness Princess Chulabhorn Mahidol
eng
©copyrights King Mongkut's University of Technology North Bangkok
RightsAccess:
ใช้เวลา
0.032798 วินาที
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Matthew Paul Gleeson
| Title | Contributor | Type |
|---|---|---|
| Quantum chemical calculations to predict the LLNA skin sensitization potential for the Azalactones of the acyl chemical domain
มหาวิทยาลัยเทคโนโลยีพระจอมเกล้าพระนครเหนือ Malinee Promkatkaew;Supa Hannongbua;Matthew Paul Gleeson | บทความ/Article |