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In Silico Analysis of Bacterial Systems For Textile Azo Dye Decolorization and Affirmation With Wetlab Studies
Author(s) -
Srinivasan Shantkriti,
Shanmugam Gnanendra,
Surwase Swati V.,
Jadhav Jyoti P.,
Sadasivam Senthil K.
Publication year - 2017
Publication title -
clean – soil, air, water
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.444
H-Index - 66
eISSN - 1863-0669
pISSN - 1863-0650
DOI - 10.1002/clen.201600734
Subject(s) - chemistry , biodegradation , in silico , chromatography , triazine , fourier transform infrared spectroscopy , docking (animal) , nuclear chemistry , organic chemistry , biochemistry , medicine , physics , nursing , quantum mechanics , gene
A systemic approach involving in‐silico and in‐vitro tests were used for the decolorization of five azo dyes, Reactive Yellow F3R, Joyfix Yellow 53R, Remazol Red RR, Drimaren Black CL‐S and Disperse Red F3BS, using Aeromonas hydrophila SK16 and Lysinibacillus sphaericus SK13. Homology models for laccase and azoreductase enzymes from these two bacteria were generated using Accelrys Discovery Studio 3.5 and validated. Docking was performed with LeadIT software for binding energy calculation, and active site residues were identified. Reactive Yellow F3R showed highest binding energy with A. hydrophila, which emulated the decolorization percentage by ultraviolet–visible (UV–vis) spectroscopy. High‐performance LC (HPLC), Fourier transform IR spectroscopy (FTIR), and gas chromatography–mass spectrometry (GCMS) supported biotransformation and biodegradation of Reactive Yellow F3R by A. hydrophila SK16, and a biodegradation pathway was proposed. HPLC analysis of treated sample illustrated peaks at retention time 1.481, 3.165, 3.374, and 3.945 min while the control dye showed peaks at 1.478 and 3.106 min. GCMS analysis showed that (2 Z )‐but‐2‐ene, 1,3,5‐triazine, aniline, and naphthalene were formed as end products. The in‐silico outcome was in good agreement with experimental studies. Thus, it can be surmised that in‐silico molecular modeling and docking studies can assist as a preliminary tool for screening of potential bacterial system to be employed in textile dye decolorization and degradation studies.