Akkuş Çetinus Ş., Aksu A., Çelik M. S., Çetintaş H. İ., Çetinkaya S., Tüzün B.
BIOMASS CONVERSION AND BIOREFINERY, cilt.16, sa.232, ss.1-18, 2026 (SCI-Expanded, Scopus)
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Yayın Türü:
Makale / Tam Makale
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Cilt numarası:
16
Sayı:
232
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Basım Tarihi:
2026
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Doi Numarası:
10.1007/s13399-026-07169-9
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Dergi Adı:
BIOMASS CONVERSION AND BIOREFINERY
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Derginin Tarandığı İndeksler:
Scopus, Science Citation Index Expanded (SCI-EXPANDED), Compendex, INSPEC
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Sayfa Sayıları:
ss.1-18
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Sivas Cumhuriyet Üniversitesi Adresli:
Evet
Özet
Abstract
This study presents an integrated experimental and computational investigation into the biosorption of methyl orange, an anionic azo dye, onto unmodified
Lactobacillus fermentum
biomass. The research encompasses comprehensive analytical, morphological, and theoretical assessments to elucidate biosorbent–biosorbate interactions. The functional groups and elemental composition of the biosorbent were characterized using Fourier-transform infrared spectroscopy (FTIR) and energy-dispersive X-ray spectroscopy (EDX), respectively. Surface morphology was visualized using scanning electron microscopy (SEM). Biosorption experiments were systematically optimized by evaluating the influence of key parameters, including solution pH, biosorbent dosage, and contact time. The highest adsorption efficiency was achieved at pH 7, with equilibrium attained within 300 min. Thermodynamic analyses revealed that the biosorption process was exothermic and spontaneous, with a decrease in biosorption capacity observed at elevated temperatures. Equilibrium data were fitted to isotherm models including Freundlich, Langmuir, Temkin, and Dubinin–Radushkevich, while the kinetic behavior was best described by pseudo-first-order and pseudo-second-order models. Furthermore, density functional theory (DFT) calculations were performed for methyl orange using B3LYP, HF, and M06—2X methods with 6—31G, 6—31 + + G, and 6—31 + + G** basis sets via the Gaussian software package. To complement the experimental findings, molecular docking simulations were conducted to investigate the interaction of methyl orange with target proteins from
Lactobacillus fermentum
crystal structures (PDB IDs: 7DT1 and 4LQL). ADME/T (Absorption, Distribution, Metabolism, Elimination/Toxicity) analysis was also performed to assess the pharmacokinetic and toxicological properties of the dye molecule. This study provides a multifaceted understanding of biosorption efficiency and molecular-level interaction mechanisms, establishing a foundation for potential biotechnological applications in dye remediation.