Abstract
Objective: This study aims in constructing a three-dimensional modeled protein structure of potential drug targets in Mycobacterium tuberculosis bacteria.
 Methods: The protein models were constructed using SWISS-Model online tool. The constructed protein models were submitted in online database called Protein Model Database (PMDB) for public access to the structures.
 Results: A total of 100 protein sequences of M. tuberculosis were retrieved from UniProt database and were subjected for sequence similarity search and homology model construction. The constructed models were subjected for Ramachandran plot analysis to validate the quality of the structures. A total of 69 structures were considered to be of significant quality and were submitted to the online database PMDB.
 Conclusion: These predicted structures would help greatly in identification and drug design to various strains of M. tuberculosis that are sensitive and resistant to different antibiotics. This would greatly help in drug development and personalized drug treatment against different strains of the pathogen. This database would significantly support the structure-based computational drug design applications toward personalized medicine in regard to differences in the various strains of the pathogen.
Highlights
Pharmaceutical industries are greatly depend on structure-based computer-aided drug design (SCADD) for manufacturing drugs to treat diseases
Building homology model A total of 100 different protein sequences belonging to M. tuberculosis were retrieved from the UniProt database
This study aimed at construction of computational 3D protein structures of M. tuberculosis using homology modeling
Summary
Pharmaceutical industries are greatly depend on structure-based computer-aided drug design (SCADD) for manufacturing drugs to treat diseases. The 3D structures of proteins are usually constructed by analytical techniques such as X-ray crystallography and nuclear magnetic resonance These techniques were too costly to sustain and are time consuming. To tackle these problems, homology modeling aims to develop 3D models of proteins based on similarities in other protein sequences for which crystallographic structure is available, belonging to a different organism. Homology modeling aims to develop 3D models of proteins based on similarities in other protein sequences for which crystallographic structure is available, belonging to a different organism This concept of homology modeling was employed in this study, using Swiss-Model tool to construct 3D structures of known drug target proteins [1,2,3]. This process of homology model uses computational algorithms to compare, match, analytically predict the 3D coordinates of amino acid sequences, based on pre-existing protein structures that share a significant similarity at sequence level [2,4,5,6]
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