in silico DEVELOPMENT OF INHIBITORS AGAINST PANTOTHENATE SYNTHETASE OF Mycobacterium tuberculosis

S. Prasanth Kumar¹, P. Srinivasan², Saumya K. Patel¹, Ravi Kapopara¹ and Yogesh T. Jasrai¹

¹Bioinformatics Laboratory, Applied Botany Center, Gujarat University, Ahmedabad -380009, Gujarat, India.

²Department of Bioinformatics, Alagappa University, Karaikudi – 630003, Tamil Nadu, India.

ABSTRACT:

Multi-drug resistant Mycobacterium tuberculosis is one of the major obstacles for the treatment of tuberculosis. There is an urgent need for identification of novel drug targets which are known to establish infection in the host cells. In the present study, pantothenate synthetase (PS), an essential metabolic enzyme in the pantothenate biosynthetic pathway is used as target. Fourteen inhibitory molecules were computationally analyzed using Glide module and found that sulfamoyl adenylate inhibitors possessed better binding affinities against the PS enzyme. Further, structure optimization and in vitro validation of these inhibitors will prove its efficacy as a better candidate in the drug designing pipeline. 

Keywords: Multi-drug resistant, Pantothenate synthetase, Glide module, Sulfamoyl adenylate inhibitors


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http://bipublication.com/files/JABARv2i2201102.pdf

2D-QSAR ANALYSIS OF DIHYDROFOLATE REDUCTASE (DHFR) INHIBITORS WITH ACTIVITY IN Toxoplasma gondii and Lactobacillus casei

Saumya K. Patel, S. Prasanth Kumar, Himanshu A. Pandya, Yogesh T. Jasrai and Mehul I. Patni

Bioinformatics Laboratory Applied Botany Center, Gujarat University, Ahmedabad -380009, Gujarat, India.

ABSTRACT:

Methotrexate (MTX), an inhibitor of Dihydrofolate reductase (DHFR), is a well known drug given in the treatment of rheumatoid arthritis (RA). Due to its potential neurotoxicity, the patient has to discontinue the chemotherapy. In the present study, DHFR inhibitors which were structurally similar to MTX and had reported biological activity in model organisms such as Toxoplasma gondii and Lactobacillus casei was considered. A 2D-QSAR was modeled based on certain topological and constitutional descriptors along with its biological activity and found best 5 inhibitory molecules. in vitro validation of this inhibitors will be an alternative for effective drug development against RA.


Keywords: Methotrexate, Dihydrofolate reductase, Rheumatoid arthritis, 2D-QSAR, Descriptors.

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http://bipublication.com/files/JABARv2i2201107.pdf