Molecular modelling, docking and simulation studies to identify novel inhibitors against the mycobacterium tubercolosis drug target, Rv2194 (QcrC)

Abstract

In the present age, tuberculosis (TB) is known as a complex infectious illness caused by Mycobacterium tuberculosis (M.tb). Through knowledge obtained from past efforts, the disease was uncovered to have the potential to last throughout an infected person’s lifetime and it remains amongst the most life-threatening diseases worldwide (WHO, 2023). To understand the disease, we have to review the historical milestones and discoveries related to our current knowledge of TB. The origins of tuberculosis are ancient, with the common ancestor of the modern strains of M.tb estimated to have appeared 20 000 to 15 000 years ago (Barberis et al., 2017). The oldest documentation about the disease to be recorded dates back to ~3300 years ago in India where the disease was recorded in the Vedas, which are the oldest religious texts of Hinduism (Natarajan et al., 2020). In oldest of the Vedas namely the Rigveda, TB was referred to as Rajayakshma, which means wasting disease, while in the Atharvaveda it was named balasa, which was described as scrofula (Natarajan et al., 2020; Panda, 2021; Zysk, 1996). The disease has had a variation of names throughout history, with the ancient Hebrews naming it schachepheth, in ancient Greece it was named phthisis and tabes in ancient Rome (Barberis et al., 2017; Daniel, 2006). One of the most notable names coined in the Middle Ages, was the “king’s evil”.