Computational study on Schiff base derived salicylaldehyde and furfuraldehyde derivatives as potent anti-tubercular agents: prospect to dihydropteroate synthase inhibitors

Nowadays, bacterial multidrug resistance has become a commonplace problem in clinics due to several intrinsic factors mediated through resistance to antibacterials obtained via bacterial consortia and extrinsic factors, such as non-uniform antibacterial policy and migration of resistant bacteria through human and other routes. The development of newer, effective anti-mycobacterial candidate(s) is coveted by clinics. Hybrid molecules would be comparatively more emulating against invasive bacterial strains; nevertheless, newer antibiotics are continually added. Herein, designing and developments of two series of Schiff-based salicylaldehyde S1-S7 and furfuraldehyde F1-F7 molecules individually bearing sulfonamide group are described; and those were synthesized and their structures by spectral characterization were confirmed. Concomitantly, molecule dynamic simulations of all atoms had been performed to fathom the mechanism of the action with these leading complexes. These data imply that the synthesized Schiff-based salicylaldehyde hybrids would be promising anti-tubercular compounds, which further need potent pharmacological evaluations. Communicated by Ramaswamy H. Sarma.