Physical-chemical prediction, modeling and analysis of the mechanism of interaction of chitinase Mo-chi1 [Moringa oleifera, LAM.], with poly-β-(1-4)-N-acetyl-D-glucosamine: an in silico approach
DOI:
https://doi.org/10.20873/uft.2359-3652.2018vol5n1p111Abstract
Chitinases are enzymes capable of hydrolyzing β-(1,4) bonds between N-acetyl-β-D-glucosamine residues (GlcNAc), present in several organisms. To elucidate the physicochemical properties of Mo-chi1 identified in the Moringa oleifera plant using in silico tools. After searching the Chinese Herbal Plant Genome Database, the sequence (ID: 10006495) was analyzed for signal peptide, physicochemical properties, sulfide bridges, domains, secondary structures, modeling. The mode of interaction between Mo-chi1 and chitin was predicted with the AutoDock Vina program. Mo-chi1 possesses signal peptide with 19 amino acids in length (cleaved: Ala19 and Ile20), forming mature polypeptide of 379 residues. The mature has Mr = 39.56 kDa, pI = 5.44, II = 35.61 and GRAVY = -0.135. It has a sulfide bridge (5Cys-Cys398). Belong to the GH18 family with E-value of 7.43e-153 (CDD) and 2.3e-90 (SMART). It has a predominance of β-sheet (16.85-37%), followed by α-Helix (23.3-30.34%) and loops (39.5-52.81%). The molecular docking study showed favorable energy for the interaction between Mo-chi1 and GlcNAc with E-value = -5.9 kcal.mol-1. Although Mo-chi1 showed similar physicochemical properties to other GH18 chitinases, more refined studies are needed to identify its true potential.
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