Molecular docking analysis of Alginate oligosaccharides (Alg2-Alg6) as bacterial collagenase inhibito

Abstract

In recent years, marine oligosaccharides have gained much importance especially for their variousbiological applications. Alginate oligosaccharides, obtained through enzymatic hydrolytic method,have been reported to show anti-oxidant and anti-inflammatory activities. The present study descri-bes molecular docking analysis of alginate oligosaccharides (Alg2-Alg6) as bacterial collagenaseinhibitor. Alginate oligosaccharides (Alg2-Alg6) were evaluated on the docking behaviour of bacte-rial collagenase using PatchDock. In addition to this, ADME (Absorption, Distribution, Metabolismand Excretion) analysis was done. The docking studies and binding site analyses revealed that Alg5(M-G-M-G-M residue) with the highest ACE (Atomic Contact Energy, -183.29 kcal/mol) and AlgM(M residue alone) give the least Atomic Contact Energy -1.18 kcal/mol) of Clostridium histolyticumcollagenase. Interestingly, Alg2 (M-G residue) has shown to interact with Tyr618 and Asp737 aminoacid residue of C. histolyticumcollagenase. Thus, the results of the present study exhibited the poten-tial of these alginate oligosaccharides (Alg2-Alg6) as bacterial collagenase inhibitory agent.