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Antibiotics present a pressing environmental challenge as emerging pollutants due to their persistence and role in promoting antibiotic-resistant bacteria. To model the utilization of Ganoderma lucidum GlLCC1 laccase in degrading antibiotics, a 3D homology model of GILCC1, based on Lentinus tigrinus mushroom laccase, was utilized. Five broad-spectrum WHO-designated antibiotics with molecular weights between 100 and 500 Da were selected. Molecular dynamics simulations were conducted at pH 3.0 and 7.0 to evaluate the interactions between GILCC1 and antibiotics in a TIP3P water box, with system behaviour assessed at 300 °K using an NPT assembly. ABTS (2,2ʹ-Azino-bis (3-ethylbenzthiazoline-6-sulfonic Acid)) served as the comparison molecule. The binding free energy indicated a strong affinity between 3D GILCC1 and various ligands. At pH 3.0, GILCC1 exhibited significant Gibbs free energy (ΔG), indicating a high affinity for Levofloxacin (LVX; −8.2 kcal mol−1), Sulfisoxazole (SFX; −7.8 kcal mol−1), Cefuroxime (CXM; −7.5 kcal mol−1), Cephradine (CFD; −7. 5 kcal mol−1), ABTS (−7.6 kcal mol−1), and Tetracycline (TE; −7.5 kcal mol−1), attributed to pocket topology and interactions such as hydrogen bonds and van der Waals forces. Electron transfer in GILCC1 involved a chain of residues, including His395 and Phe239. Although the affinity decreased at pH 7.0, the potential of GILCC1 to degrade antibiotics remained plausible. This study accurately predicted the behaviour of the laccase-antibiotic system, providing atomic-level insights into molecular interactions and emphasizing the importance of experimental assays and assessments of antibiotic degradation in wastewater, considering various chemical compounds. The use of ABTS as a mediator was suggested to enhance molecule affinity. Graphical abstract
Antibiotics present a pressing environmental challenge as emerging pollutants due to their persistence and role in promoting antibiotic-resistant bacteria. To model the utilization of Ganoderma lucidum GlLCC1 laccase in degrading antibiotics, a 3D homology model of GILCC1, based on Lentinus tigrinus mushroom laccase, was utilized. Five broad-spectrum WHO-designated antibiotics with molecular weights between 100 and 500 Da were selected. Molecular dynamics simulations were conducted at pH 3.0 and 7.0 to evaluate the interactions between GILCC1 and antibiotics in a TIP3P water box, with system behaviour assessed at 300 °K using an NPT assembly. ABTS (2,2ʹ-Azino-bis (3-ethylbenzthiazoline-6-sulfonic Acid)) served as the comparison molecule. The binding free energy indicated a strong affinity between 3D GILCC1 and various ligands. At pH 3.0, GILCC1 exhibited significant Gibbs free energy (ΔG), indicating a high affinity for Levofloxacin (LVX; −8.2 kcal mol−1), Sulfisoxazole (SFX; −7.8 kcal mol−1), Cefuroxime (CXM; −7.5 kcal mol−1), Cephradine (CFD; −7. 5 kcal mol−1), ABTS (−7.6 kcal mol−1), and Tetracycline (TE; −7.5 kcal mol−1), attributed to pocket topology and interactions such as hydrogen bonds and van der Waals forces. Electron transfer in GILCC1 involved a chain of residues, including His395 and Phe239. Although the affinity decreased at pH 7.0, the potential of GILCC1 to degrade antibiotics remained plausible. This study accurately predicted the behaviour of the laccase-antibiotic system, providing atomic-level insights into molecular interactions and emphasizing the importance of experimental assays and assessments of antibiotic degradation in wastewater, considering various chemical compounds. The use of ABTS as a mediator was suggested to enhance molecule affinity. Graphical abstract
Water pollution caused by the discharge of dyes is a serious environmental problem worldwide.Cobalt-doped manganese aluminium ferrite CoXMn1-XAl0.2Fe1.8O4 (X=0,0.2) nanoparticles synthesized via the sol-gel combustion technique exhibited excellent photocatalytic activity for Congo Red dye degradation under visible light irradiation. Comprehensive materials characterization revealed their structural, optical, morphological, and electronic properties. XRD reveals a cubic spinal ferrite structure, FTIR shows cobalt incorporation, SEM shows nanoparticle morphology, EDX confirms stoichiometric composition, and BET analysis reveals a high surface area. Cobalt incorporation tunes the optical bandgap from 2.8 to 2.5 eV, enabling visible light absorption (UV-DRS). Dielectric and conductivity measurements confirm semiconductor behaviour and indicate cobalt doping introduces additional charge carriers. Cobalt-doped manganese aluminium ferrite exhibited excellent Congo Red dye photodegradation efficiency of 99.9% under normal conditions of pH 7, catalyst dose of 100 mg/L, and dye concentration of 10 ppm following first-order kinetics. Scavenger test observed Hydroxyl and superoxide radicals degrade dyes. Cobalt doping facilitates charge dynamics, narrowing the bandgap and enhancing interfacial charge transfer, leading to superior photocatalytic performance. Cobalt-doped ferrite nanoparticles are reusable. Cobalt-doped manganese aluminium ferrite is an efficient and stable photocatalyst for wastewater treatment.
The textile industry significantly contributes to environmental pollution through its use of synthetic dyes, especially sulfur black, known for its toxicity and resistance to degradation. This research focuses on a fungal strain, Aspergillus sp. strain DS-28, isolated from activated sludge, which exhibits an exceptional ability to biodegrade sulfur black dye. This study systematically assessed the biodegradation capacity of this strain through a series of experiments conducted over a 7-day period. Analytical techniques including high-performance liquid chromatography time-of-flight mass spectrometry (HPLC-TOF/MS), scanning electron microscopy (SEM), X-ray diffraction (XRD), and Fourier-transform infrared spectroscopy (FTIR) were employed to monitor the degradation process. SEM showed a significant reduction in particle size, with surfaces becoming smoother and flatter post treatment. XRD indicated a decrease in the intensity of several chemical bonds, and FTIR analysis demonstrated the enhanced vibrational absorption peaks of benzene ring bonds, with the disappearance of -C-S- and -C-S-S-C- groups. The results demonstrate that Aspergillus sp. DS-28 degrades sulfur black by initiating the oxidative breakdown of its complex structures into simpler forms. This study not only elucidates the biodegradation pathway facilitated by Aspergillus sp. DS-28, but also highlights its potential application in developing eco-friendly waste management strategies for treating dye-contaminated wastewater.
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