MOLECULAR DOCKING IS AN IDEAL TOOL IN PHARMACEUTICAL DRUG DEVELOPMENT OF ANTI-TUBERCULOSIS MOLECULES

Advancements in X-ray crystallography, Nuclear magnetic resonance (NMR) spectroscopy, and innovation projects like the human genome project left gigantic amounts of biological information accessible to the common public, academicians, and industries. Computer-Aided Drug Design (CADD), such as molecular docking, is an ideal method to exploit this biological information in rapid drug development and discovery. The basic principle of molecular docking is explained in the present review, with a brief introduction to bioinformatics and Mycobacterium tuberculosis. Methodology and types of molecular docking are also described along with various software and programs used viz. AutoDock, FRED, FlexX and GOLD. Further, two fundamental wings of molecular docking techniques i.e., searching algorithms and scoring functions, are briefed. Molecular docking tools are discussed as their applications in the anti-tuberculosis drug discovery process. Drug molecules targeting various cellular enzymes important for the viability of multi-drug resistant M. tuberculosis studied using in-silico docking methods are reviewed. In contrast to high-throughput screening, molecular docking methods speed up the drug discovery process. It has been concluded that molecular docking studies significantly take part in novel drug development by rapid virtual screening of existing drug databases and in the discovery of new drugs which are fundamental to pharmaceutical industries and medical science to overcome the emergencies situations like the emergence of drug resistance in medical pathogens and changing disease scenarios.