Home | Articles
Published on:December 2015
Indian Journal of Pharmaceutical Education and Research, 2016; 50(2s):S140-S145
Original Article | doi:10.5530/ijper.50.2.29

In silico identification of novel ligand molecules for rabies nucleoprotein using structure-based method.


Authors and affiliation (s):

Muthukumar Balamurugan*, Aril Bhoomigowda, Tanvee Pardesdhi, Sameer Choudhary, Shama Mujawer

Research and Development, Rasa Life Science Informatics, Pune, Maharastra-411016, INDIA.

Abstract:

Background: Rabies is a life-threatening condition which much privileged in Asia and Africa causes high mortality annually. It has to be treated before showing of any clinical signs. Presently vaccination is the lone accessible medication. Several research are taking place around worldwide for production of epitope based and DNA vaccines. Rabies Nucleoprotein plays a decisive role in transcription and replication process in rabies virus. In this study 2 ligand molecules were identified to prevent transcription and replication of rabies virus. Methods: Three dimensional structure of nucleoprotein model was modeled using Phyre2 server. The protein structure validation was carried out in Ramachandran plot by RAMPAGE. Energy minimization was performed for molecular dynamics study which was proceeded using Gromacs 5.1. Structure based pharmacophore method was employed to identify the ligand molecules against nucleoprotein by Ligand Scout. Molecular docking studies was executed in Auto Dock tools. Loop docking scheme has done for validation of binding energy. Results: 12 molecules were presenting reasonable binding energy interaction with nucleoprotein. Two ligand compounds ZINC10530604 and ZINC10530605 were exhibit virtuous binding energy -8.0 and -7.3 respectively. Conclusion: The identified ligands can be potential drug compound against rabies nucleoprotein by either preventing or inhibiting of transcriptional and translational activity.

Key words: Nucleoprotein, Homology modeling, Energy minimization and Simulation, Structure-based pharmacophore, Molecular docking.

 

Articles in PDF, ePUB and Full text are attached to this page. In order to download, print or access these formats you must be logged in.
CAPTCHA
This question is for testing whether you are a human visitor and to prevent automated spam submissions.
10 + 7 =
Solve this simple math problem and enter the result. E.g. for 1+3, enter 4.




 

Impact Factor

IJPER - An Official Publication of Association of Pharmaceutical Teachers of India is pleased to announce continued growth in the 2019 Release of Journal Citation Reports (source: 2018 Web of Science Data).

 

Impact Factor® as reported in the 2018 Journal Citation Reports® (Clarivate Analytics, 2019): 0.425

User login

CAPTCHA
This question is for testing whether you are a human visitor and to prevent automated spam submissions.
6 + 13 =
Solve this simple math problem and enter the result. E.g. for 1+3, enter 4.

The Official Journal of Association of Pharmaceutical Teachers of India (APTI)
(Registered under Registration of Societies Act XXI of 1860 No. 122 of 1966-1967, Lucknow)

Indian Journal of Pharmaceutical Education and Research (IJPER) [ISSN-0019-5464] is the official journal of Association of Pharmaceutical Teachers of India (APTI) and is being published since 1967.

DOI HISTORY

IJPER uses reference linking service using Digital Object Identifiers (DOI) by Crossref. Articles from the year 2013 are being assigned DOIs for its permanent URLs