Mycoremediation of Rifaximin and Remdesivir in Conjunction with Computational Analysis

DOI

10.2991/978-94-6463-876-9_27How to use a DOI?

Keywords

Aspergillus niger; Docking; Laccase; Remdesivir; Rifaximin

Abstract

A growing concern in recent years has been the presence of pharmaceutical compounds in the environment. The distribution of parent chemicals and degradative metabolites throughout the food chain has been made possible by their physicochemical characteristics and environmental endurance. The study aimed to find fungal solution for the removal of remdesivir and rifaximin. Isolation of remdesivir and rifaximin-resistant fungi was done using a pharmaceutical wastewater sample. Morphology and internal transcribed spacer (ITS) sequencing were used to identify an isolated fungus as Aspergillus niger. Spectroscopic and HPLC data showed that the isolate degraded 74.5% of remdesivir (100 ppm) and 95% of rifaximin (40 ppm) throughout the course of the 15-day incubation period. The breakdown of the medication remdesivir was discovered to be aided by the extracellular laccase enzyme. The degradative metabolites of rifaximin and remdesivir were analyzed using liquid chromatography-mass spectrometry.

The degradative metabolite of remdesivir was found to be unknown metabolite with 695g/mol molecular weight, whereas no other detectable metabolites were observed in LC-MS spectra for rifaximin. Computational studies involving density functional theory calculations provided insights into the charge distribution, frontier molecular orbitals, and molecular electrostatic potential of the remdesivir. Molecular docking simulations predicted a strong binding affinity (-56.7 kcal/mol) between remdesivir and the laccase enzyme from Aspergillus sp., facilitated by hydrogen bonding interactions at the active site.

Copyright

© 2025 The Author(s)

Open Access

Open Access This chapter is licensed under the terms of the Creative Commons Attribution-NonCommercial 4.0 International License (http://creativecommons.org/licenses/by-nc/4.0/), which permits any noncommercial use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license and indicate if changes were made.

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TY  - CONF
AU  - D. Ghule Rutuja
AU  - S. Devadhe Nikita
AU  - M. Jagadale Purva
AU  - M. Borawake Prathamesh
AU  - Sahoo Dipak Kumar
AU  - S. Waghmode Meghmala
PY  - 2025
DA  - 2025/10/23
TI  - Mycoremediation of Rifaximin and Remdesivir in Conjunction with Computational Analysis
BT  - Proceedings of the International Conference on Sustainable Science and Technology for Tomorrow (SciTech 2024)
PB  - Atlantis Press
SP  - 361
EP  - 375
SN  - 3091-4442
UR  - https://doi.org/10.2991/978-94-6463-876-9_27
DO  - 10.2991/978-94-6463-876-9_27
ID  - Rutuja2025
ER  -