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Molecular Modeling of Cloned Bacillus subtilis Keratinase and Its Insinuation in Psoriasis Treatment Using Docking Studies
KTH, School of Computer Science and Communication (CSC), Computational Science and Technology (CST).
2017 (English)In: Indian Journal of Microbiology, ISSN 0046-8991, E-ISSN 0973-7715, Vol. 57, no 4, p. 485-491Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
Springer, 2017. Vol. 57, no 4, p. 485-491
National Category
Pharmaceutical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-218206DOI: 10.1007/s12088-017-0677-xISI: 000414504200015Scopus ID: 2-s2.0-85029904866OAI: oai:DiVA.org:kth-218206DiVA, id: diva2:1160910
Note

QC 20171128

Available from: 2017-11-28 Created: 2017-11-28 Last updated: 2018-01-13Bibliographically approved

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