Mr Toheeb Jumah
University Mohammed VI Polytechnic (UM6P), Morocco
In silico screening of potential inhibitors of Mycobacterium tuberculosis mycolic acid cell wall development using Mullein weed bioactive compounds.
Poster Abstract
The continuous race against novel drugs for tuberculosis is a dire one due to the ever-evolving drug resistance nature of Mycobacterium tuberculosis. Research on novel therapies for diseases is being expedited by in silico analysis through computer-aided drug design, which screens potential ligands virtually for desired in vivo effects. Mycobacterium tuberculosis cell wall is an interesting target for novel drugs because of its distinct properties and features. Notable phytochemical extracts in mullein (Verbascum spp.) from reported previous research studies were used as ligands, the pharmacokinetics of the compounds were analyzed, and the Lipinksi rules for druglikeness were used to select a desirable compound. 7-metoxy-luteolin shows the strongest possible acceptable features and has the highest druglikeness of 0.40. Its binding affinity was analyzed through molecular docking with 19 proteins involved in the biosynthesis and maintenance of appropriate mycolic acid compositions in the Mycobacterium tuberculosis cell wall. Methoxy mycolic acid synthase 4 exhibits the highest binding affinity with -8.9 kcal/mol, while the cyclopropane mycolic acid synthase MmA2 shows the lowest binding affinity with -6.5 kcal/mol. The ligand-receptor binding of 3-oxoacyl-acyl-carrier-protein reductase 2 also shows an unfavorable bump with methionine 277. Mycobacterium tuberculosis is virulent due to its hydrophobic cell wall, which promotes the growth of biofilms,which aid the bacteria in adhesion to the host tissues and shield them from the host immune responses. The ligand-receptor interaction of 7-methoxy luteolin also shows favorable hydrophobic interactions and binding.
