Removal of Erythrosine B dye from wastewater by Penicillium italicum: experimental, DFT, and molecular docking studies

Abstract

The study involved the adsorption of Erythrosine B onto the dead, dry, and unmodified Penicillium italicum cells and the analytical, visual, theoretical assessment of the adsorbent-adsorbate interactions. It also included desorption studies and reiterative usability of the adsorbent. The fungus was a local isolate and it was identified by partial proteomic experiment in a MALDI-TOFF mass spectrometer. Chemical features of the adsorbent surface were analysed by FT-IR and EDX. Surface topology was visualized by SEM. Isotherm parameters of the adsorption were determined by using three most frequently used models. Erythrosine B appeared to form a monolayer onto the biosorbent and some of the dye molecules could have also penetrated into the adsorbent particles. Kinetic results suggested a spontaneous and exothermic reaction taken place between the dye molecules and the biomaterial. Theoretical approach involved the determination of some of the quantum parameters as well as the toxic or drug potentials of the some of the components of the biomaterial.

Communicated by Ramaswamy H. Sarma

Keywords:

• Biosorption
• DFT
• Erythrosine B
• molecular docking
• Penicillium italicum

Acknowledgments

The numerical calculations reported in this paper were fully/partially performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA resources).

Author’s contributions

Serap Çetinkaya: investigation, data curation, formal analysis, writing–review & editing. Volkan Eyupoglu: conceptualization, methodology, writing–review & editing. Halil İbrahim Çetintaş: investigation, writing–review & editing. Ali Fazıl Yenidünya: conceptualization, supervision, writing–review & editing. Özgür Kebabcı: investigation, formal analysis. Burak Tüzün: supervision, validation, writing–review & editing.

Disclosure statement

The authors declare that they do not have any competing interests to disclose.

Additional information

Funding

This work was supported by the Scientific Research Project Fund of Sivas Cumhuriyet University (CUBAP) under the project number RGD-020.