alexa Modeling Studies Of Pyrazolo[3,4-d]pyrimidines As Antiamoebic Agents Through Docking And Molecular Dynamics Simulations | 18001
ISSN: 0974-7230

Journal of Computer Science & Systems Biology
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)

2nd International Summit on Integrative Biology

Umesh Yadava, Bindesh Kumar Shukla, Mihir Roychoudhury and Devesh Kumar
Accepted Abstracts: J Comput Sci Syst Biol
DOI: 10.4172/0974-7230.S1.009
Abstract
Amoebiasis, a common infection caused by a protozoan parasite Entamoebahistolytica , infects the large intestine of humans and in advance stage liver, brain and lung. It can cause abscesses, ulcers and may infect the bowel which can be highly fatal. Metronidazole (MNZ), the first line medicament against amoebiasis, is potentially carcinogenic to humans as it is genotoxic to human cells and shows significant side-effects. In the present work, in-silico molecular docking simulation have been performed on nine pyrazolo[3,4-d]pyrimidine molecules having no linker, and nine pyrazolo[3,4-d]pyrimidine molecules having trimethylene linker along with the reference drug metronidazole with O-acetyl-L-serine sulfhydrylase enzyme, the prime target for inhibiting the growth of E. histolytica . Without linker molecules 2 and 4 have been proven to be better inhibitors than metronidazole. Trimethylene linker molecules show improved binding capabilities among which molecules 15 and 16 supersede. Molecular dynamics simulation on the best docked poses of molecules 2, 4, 15, 16 andMNZhave been carried out for 10.2 ns using DESMOND which make obvious that the complexes remain stable during the course of dynamics. RMSD variations and energy calculations of the complexes through MD simulation show that molecule 4has the best stability and binding capability.
image PDF   |   image HTML
 

Relevant Topics

Peer Reviewed Journals
 
Make the best use of Scientific Research and information from our 700 + peer reviewed, Open Access Journals
International Conferences 2018-19
 
Meet Inspiring Speakers and Experts at our 3000+ Global Annual Meetings

Contact Us

Agri & Aquaculture Journals

Dr. Krish

[email protected]

+1-702-714-7001Extn: 9040

Biochemistry Journals

Datta A

[email protected]

1-702-714-7001Extn: 9037

Business & Management Journals

Ronald

[email protected]

1-702-714-7001Extn: 9042

Chemistry Journals

Gabriel Shaw

[email protected]

1-702-714-7001Extn: 9040

Clinical Journals

Datta A

[email protected]

1-702-714-7001Extn: 9037

Engineering Journals

James Franklin

[email protected]

1-702-714-7001Extn: 9042

Food & Nutrition Journals

Katie Wilson

[email protected]

1-702-714-7001Extn: 9042

General Science

Andrea Jason

[email protected]

1-702-714-7001Extn: 9043

Genetics & Molecular Biology Journals

Anna Melissa

[email protected]

1-702-714-7001Extn: 9006

Immunology & Microbiology Journals

David Gorantl

[email protected]

1-702-714-7001Extn: 9014

Materials Science Journals

Rachle Green

[email protected]

1-702-714-7001Extn: 9039

Nursing & Health Care Journals

Stephanie Skinner

[email protected]

1-702-714-7001Extn: 9039

Medical Journals

Nimmi Anna

[email protected]

1-702-714-7001Extn: 9038

Neuroscience & Psychology Journals

Nathan T

[email protected]

1-702-714-7001Extn: 9041

Pharmaceutical Sciences Journals

Ann Jose

[email protected]

1-702-714-7001Extn: 9007

Social & Political Science Journals

Steve Harry

[email protected]

1-702-714-7001Extn: 9042

 
© 2008- 2018 OMICS International - Open Access Publisher. Best viewed in Mozilla Firefox | Google Chrome | Above IE 7.0 version
Leave Your Message 24x7