Sidrah Hamidani, Maimoona Abid, Asma Sana, Salman Nawaz, Nadeem Hassan, Fauzia Yusuf.
Exploring i-glucan activities with xyloglucanase as hydrolytic enzyme, anti tumor and anti infectant through molecular docking studies.
Pak J Public Health Jan ;4(2):24-9.

Introduction: β-glucan is a polysaccharide that is a major component of fungal cell wall. Xyloglucanases, which is an endo-hydrolytic enzyme, hydrolyzes glycosidic bonds, thus degrading polysaccharides into oligosaccharides. It can hydrolyze the β-glucan of fungal cell walls, making β-glucan capable of performing anti-tumor and anti-infective activity. β-glucan is also recognized by immune system as non-self molecules, thereby inducing various innate and adaptive immune responses. Thus, the entry of β-glucan in host system initiates defense strategies to encounter fungal infections. Therefore, to explore the interactions of Xyloglucanases and β-glucan, molecular docking study was performed. This study attempts to perceive the mode of binding of β-glucan on chain A and chain B with Xyloglucanases. Methods: Taking Xyloglucanases as receptor and β-glucan as ligand, molecular docking was performed with two subunits and three subunits of β-glucan. Individual dockings of chain A with two subunit and three subunit ligand respectively; and of chain B with two subunit and three subunit ligand respectively; was conducted. Results: The docking analysis revealed that the ligand β-glucan binds exactly on the binding cleft of Xyloglucanases. Considering all the four dockings performed, the best interaction was chosen of Xyloglucanases chain B with three subunit ligand, by examining the binding energies of the dockings conducted. Furthermore, the binding residues were also analyzed. Residue VAL52 plays the most critical role for H-bond interaction, whereas TRP98, HIS97, SER36, ASN51, and TRP53 make extensive van der Waal and hydrophobic contacts. A region of aromatic amino acids also appears to play an important role in binding of ligand. Conclusion: Therefore, the interaction of Xyloglucanases with β-glucan can provide useful insights into the formation of stable Xyloglucanases-β-glucan complex that can perform anti-fungal activity, role in enhancement of biopesticides and different biological activities which are benecial for the humans. (Pak J Public Health 2014; 4(2): 16-21) Keywords: Molecular docking, xyloglucanases, β-glucan, anti tumor activity, anti infectant.

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