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International Journal of Computational Bioinformatics and In Silico Modeling
2014: Volume-3 Issue-6
ISSN: 2320-0634

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ABSTRACT   REFERENCES  
International Journal of Computational Bioinformatics and In Silico Modeling 3(6) 2014: 517-524

Identification of novel lead compounds and mutational analysis of intercellular adhesion molecule 1 in combination with lymphocyte function-associated antigen 1 protein involved in Rheumatoid Arthritis using in silico approach



Niels Alvaro Menezes*, Deepshikha Seth and Srushti Vasuki

Department of Biotechnology, Siddaganga Institute of Technology, Tumkur - 572103, Karnataka, India

* Corresponding Author

ABSTRACT

The objective of the study is to identify novel lead compounds and analyze the effect of mutations that result in the disruption of the salt bridge between Lys39 on ICAM1 (Intercellular Adhesion Molecule 1) and Glu241 on LFA1 (Lymphocyte function Associated Antigen 1), which could reduce the effect of Rheumatoid Arthritis. Work is done on the ICAM1-LFA1 (PDB ID: 1MQ8) protein. Mutations were induced into ICAM1 and LFA1 using SIFT and PredictSNP. Homology modeling was done using Discovery Studio. Protein-Protein docking was done using ZDOCK to get ICAM1M-LFA1 and ICAM1M-LFA1M structures. Secondary structure analysis and non-bonded interaction studies were done. Then active site prediction was carried out on ICAM1-LFA1, ICAM1M-LFA1 and ICAM1M-LFA1M structures. Compounds from plant and animal sources having immunosuppressant, anti-TNF and anti-inflammatory properties as well as standard drugs active against Rheumatoid Arthritis were identified. ADMET studies were done. Molecular docking was done using Lead IT. The best results were chosen based on their e-values. The In silico analysis of the current work proves that mutations in ICAM1 lead to disruption of the salt bridge between Lys39 and Glu241, which could reduce the effect of Rheumatoid Arthritis. Probable drugs effective against Rheumatoid Arthritis were identified from various plant and animal sources based on lowest e-value. The standard mutations in ICAM1 and use of various natural compounds as probable drugs could reduce the effects of Rheumatoid Arthritis. QSAR and molecular dynamics can be done on the best compounds chosen as probably drugs and further experimental analysis can be carried out.

 


Copyright © 2014 | AIZEON publishers | All rights reserved

 

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Citation: Niels Alvaro Menezes et al. (2014). Identification of novel lead compounds and mutational analysis of intercellular adhesion molecule 1 in combination with lymphocyte function-associated antigen 1 protein involved in Rheumatoid Arthritis using in silico approach. Int J Comput Bioinfo In Silico Model 3(6): 517-524

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