Contents lists available at Scirnes rest Gene Reports journal homepage: www jgeorep CrosMark Comparative analyses of enzymatic activity, structural study and docking of @ fungal cellulases Asif S. Tamboli’, Pankajkumar R. Waghmare", Rahul ¥. Khandarc", Sanjay P. Govindwar" ‘f.aparonent of Bachem. Shy Uses Klbepur 416004, Ia pxparoen of Bosca, Shay Ue, kelp 36004, a ARTICLE INFO ABSTRACT Keywords ‘Aspergiluscelllase was observed to show superior hydrolysis of mizoerystaline cellulose (Avicel PHO1) when Celase compared to Trichoderma cellusee. in lca physicochemical characterization revealed the acidic nature of se- Aperis lected fungal cellaases, index fr Aspergillus and Trichoderma cellulase was ~ 0.314 and ~ 0.374, re noon ingal cellulases. GRAVY index for Aspergillus and Trichoderma cell spectively, Negative values of GRAVY index for both the fungal cellulase indicate that these enzymes have better interaction with water Secondary structures such az alpha helices (34.44%) and random coils (54.21%) Were found to be dominant in A. niger and 1. longbrachium cellulase, respectively. Validation results for homology modeled 3D structures of selected cellulases indicated their fine quality. The analyses revealed that 96.7 and 92.4% residues ofthe consructed ella models ofA. niger and . longrachiatum were placed inthe favored region, respectively with > 82 ERRAT overall quality factor and have > 0.7 QMEAN 4 score. ProSA evaluation revealed that the Zscore for A. niger and T. longbrachiau cellulase was ~9.2 and ~ 6.78, spectively. Energy minimization results rewaled that the potential energies ~7.140 x 10°ki/mol and = 1.228 x 10" K/mol ere found cemalning constant after 744 and 1431 steps for A. niger and T. long: lbrachiatum cellulases, respectively. Molecular docking study revealed that TRP 200, THR 201 and GLU 160 ‘residues from A, niger cellulase and ASP 220, GLN 196, TYR 192 and TVR 168 residues fom T;longibrachiatum cellulase interact with the cellulose. Studies such a8 this could prove to be helpful in terms of formulating cellulase enzyme for the purpose of insti Homology modeting Molecule docking 1. Introduction industey mainly relies om the cost of enzyme production which in turn, ‘depends on the method of production. Hence, researchers from all over Investigations about cellulases and related polysaccharidases began n the early 1950s because of their enormous potential to convert lig nocelluloses into glucose and soluble sugars (Bhat, 2000). Cellulases are nultienzyme complexes, comprising three major components known as endoglucanase, exoglucanase, and (glucosidase which act synergisti- ally during the hydrolysis of cellulose (Rvu and Mandels. 1980). Cel ulase is an indueible and non-homologous isofunctional enzyme, which elongs to glycoside hydrolase family 48 (Sukharnikoy et al, 2012 rhus, it plays a major role in the carbon eycle as a major source of arbon in the biosphere (Nowak et al, 2005). Production of cellulase is the most important criteria in the eco- jomical manufacturing of ethanol, single cell protein and other che- jcals which are obtained from renewable cellulosic materials. llulase is extensively used in various fields and industries such as extile and food, bioconversion of lignocellulosic waste to alcohol and nimal feed production as additive. Extensive use of cellulase in the Arevatons SDF, Stvette data ile; PDB, Prcin dat bank the world focus on isolation of new strains which can produce cellulase {in high amounts and also in development of new fermentation protocols Which are aimed towards reducing the cost of enzyme production and overall processes (Suresh Chandra Kurup et al., 2005), Cellulases are produced by cellulolytic microorganisms such as fungi, bacteria and protozoa capable of hydrolyzing cellulose. Species of Trichoderma and Aspergillus amongst fungi are well known for cellulolytic potential (Lynd et al, 2002). Cellulase being an industrially important enzyme and having a wide range of applications, it needs to be characterized in various aspects for the purpose of understanding structural and functional relations, Previously, in silico analyses such as sequence analyses and phylogeny, physicochemical properties and homology modeling of cellulase from Clostridium thermocellun and different Pseudomonas species have been carried out (Kumar et al., 2012; Pradeep et sl, 2012). In this study, cellulases from two well-known fungi having cellulolytic potential were ~ Corresponding auhor at Departnent of Bociemsty, Shivaji Univer, Kolhapur 416004, tn, Email edreses: spindly “sna biechesunisisay ea (SP. Govindan. ceived 25 Februy 2017; Received in eevised fore 11 June 2017; Accepted 30 August 2017 aiable one 01 Soplembe’ 2017 52-0144/ © 2017 Elsevier Inc. Aight reserved (@ Scanned with OKEN Scanner