alexa Combine Molecular Docking And QSAR To Predict Drug Metabolism By Sultfotransferase1a3 (SULT1A3)
ISSN: 2161-0444

Medicinal Chemistry
Open Access

Like us on:
OMICS International organises 3000+ Global Conferenceseries Events every year across USA, Europe & Asia with support from 1000 more scientific Societies and Publishes 700+ Open Access Journals which contains over 50000 eminent personalities, reputed scientists as editorial board members.

Open Access Journals gaining more Readers and Citations

700 Journals and 15,000,000 Readers Each Journal is getting 25,000+ Readers

This Readership is 10 times more when compared to other Subscription Journals (Source: Google Analytics)

Share This Page

Additional Info

Loading
Loading Please wait..
 

3rd International Conference on Medicinal Chemistry & Computer Aided Drug Designing
December 08-10, 2014 DoubleTree by Hilton Hotel San Francisco Airport, USA

Zhi Tan and Shuxing Zhang
Accepted Abstracts: Med Chem
DOI: 10.4172/2161-0444.S1.013
Abstract
Sulfotransferase (SULT) catalyzes the reaction of transferring a sulfo group from a donor (most common is 3'-phosphoadenosine- 5'-phosphosulfate (PAPS)) to an acceptor, which plays an important role in phase II drug metabolism. In this process, drugs are converted to more polar inactive metabolites and become easier to excrete from organisms. Accurate prediction of whether a drug metabolized by SULT contributes to personalized therapy by optimizing prescription. However, information about drug metabolism by SULT is not well organized online and few predictive models have been reported. Here, by combining quantitative structure-activity (QSAR) and molecular docking, we successfully establish a model to explain and predict the sulphation reaction activity by SULT1A3. We collected Km values of 105 compounds known as SULT1A3 substrates from online database and published papers. Based on the activity and structure of these molecules, we build predictive QSAR models using k-nearest neighbor algorithm. From the best model (R2=0.75, RMSE=0.47) we found that several descriptors have major contribution to Km, including diameter and number of basic atoms. Furthermore, in order to explore the 3D interaction between SULT and its substrate, molecular docking is performed and rational poses are selected. We found that the outliers in the QSAR model can be well explained by the docking results and chemistry characters of these molecules. By combining QSAR and molecular docking, at least in our data set, the substrates of the SULT1A3 can be well predicted in our system.
Biography
Zhi Tan got his MD degree from Wuhan University in China and is pursuing his PhD degree in University of Texas MD Anderson Cancer Center. Currently, he is in his third year and is mainly working on polypharmacology, molecular modeling and QSAR.
image PDF   |   image HTML
 
Peer Reviewed Journals
 
Make the best use of Scientific Research and information from our 700 + peer reviewed, Open Access Journals
International Conferences 2017-18
 
Meet Inspiring Speakers and Experts at our 3000+ Global Annual Meetings

Contact Us

Agri, Food, Aqua and Veterinary Science Journals

Dr. Krish

[email protected]

1-702-714-7001 Extn: 9040

Clinical and Biochemistry Journals

Datta A

[email protected]

1-702-714-7001Extn: 9037

Business & Management Journals

Ronald

[email protected]

1-702-714-7001Extn: 9042

Chemical Engineering and Chemistry Journals

Gabriel Shaw

[email protected]

1-702-714-7001 Extn: 9040

Earth & Environmental Sciences

Katie Wilson

[email protected]

1-702-714-7001Extn: 9042

Engineering Journals

James Franklin

[email protected]

1-702-714-7001Extn: 9042

General Science and Health care Journals

Andrea Jason

[email protected]

1-702-714-7001Extn: 9043

Genetics and Molecular Biology Journals

Anna Melissa

[email protected]

1-702-714-7001 Extn: 9006

Immunology & Microbiology Journals

David Gorantl

[email protected]

1-702-714-7001Extn: 9014

Informatics Journals

Stephanie Skinner

[email protected]

1-702-714-7001Extn: 9039

Material Sciences Journals

Rachle Green

[email protected]

1-702-714-7001Extn: 9039

Mathematics and Physics Journals

Jim Willison

[email protected]

1-702-714-7001 Extn: 9042

Medical Journals

Nimmi Anna

[email protected]

1-702-714-7001 Extn: 9038

Neuroscience & Psychology Journals

Nathan T

[email protected]

1-702-714-7001Extn: 9041

Pharmaceutical Sciences Journals

John Behannon

[email protected]

1-702-714-7001Extn: 9007

Social & Political Science Journals

Steve Harry

[email protected]

1-702-714-7001 Extn: 9042

 
© 2008-2017 OMICS International - Open Access Publisher. Best viewed in Mozilla Firefox | Google Chrome | Above IE 7.0 version
adwords