Molecular Modeling of Cloned Bacillus subtilis Keratinase and Its Insinuation in Psoriasis Treatment Using Docking Studies

摘要

Present study demonstrated the expression of cloned Bacillus subtilis RSE163 keratinase gene and in silico binding affinities of deduced protein with psoriasis topical drugs for systemic absorption and permeation through skin. The ker gene expressed in E. coli showed significantly higher keratinase activity 450 ± 10.43 U representing 1342 bp nucleotides encoding 447 amino acids with molecular weight of 46 kDa. The modeled structure was validated using ramachandran’s plot showing 305 residues (84.3%) in most favoured region. Docking studies using extra precision (XP) method of Glide showed optimum binding affinities with the drugs Acitretin (− 39.62 kcal/mol), Clobetasol propionate (− 37.90 kcal/mol), Fluticasone (− 38.53 kcal/mol), Desonide (− 32.23 kcal/mol), Anthralin (− 38.04 kcal/mol), Calcipotreine (− 21.55 kcal/mol) and Mometasone (− 28.40 kcal/mol) in comparison to other psoriasis drugs. The results can further be correlated with in vitro enzymatic experiments using keratinase as an effective drug mediator through skin to serve the unmet need of industries.Electronic supplementary materialThe online version of this article (doi:10.1007/s12088-017-0677-x) contains supplementary material, which is available to authorized users.