Quantitative Structure-Activity Relationship 3D Computational Binding and Atomic Dynamics Analysis of Natural and Synthetic Antituberculosis Agents

Tuberculosis (TB), an infectious disease caused by Mycobacterium tuberculosis (M. tuberculosis), is one of the deadliest diseases ever known to human being. It is expected that a quarter of the world population is living/infected with latent or active for TB or catches during their lifetime, leading to the declaration of TB as a global health concern (Pai, 2018). The strains of M. tuberculosis have been known to invade several parts of the body, including lungs (most common target), skeletal system, lymphatic system, urinary systems etc. In fact, M. tuberculosis has the potential to affect all organs in the body using body's own circulatory system. Therefore, not only it is hugely devastating to human population, but also shattering to the economy of a nation. For instance, the worldwide costs of TB control is more than $4.2 billion, which is much less than the available fund (Jassal & Bishai, 2010). A significant portion of patients comes from both the under- developed and developing nations especially Asian countries (Okamori et al., 2018). Despite the fact that a sharp decrease in the number of TB patient was reported in the beginning of 21st century, sudden onset in resistant cases worsen the situation worldwide (Lönnroth, Jaramillo, Williams, Dye, & Raviglione, 2009). In addition, lengthy and complex treatment regimens, lack of availability of resistant TB drugs, co-infection of HIV, drug toxicities and drug-drug interactions further worsen the situation (Croft, Sundar, & Fairlamb, 2006). Fortunately, an enormous progress has been made and several antitubercular drugs have been developed to curb this menace (Alffenaar, Peloquin, & Migliori, 2018). The development of antitubercular drugs started with the accidental discovery of streptomycin, followed by the development of its congener and along with other drugs such as actinomycin, streptothricin, para-aminosalicylic acid, isoniazid, pyrazinamide, D- cycloserine, ethambutol, rifampicin, and rifapentine etc. (Ahamad et al., 2017).