In this paper, we have analyzed biodesulfurization of dibenzothiophene (DBT) and 4,6-dibenzothiophene (4,6-DMDBT) by 4S metabolic pathway using molecular simulations. Docking analysis revealed lower binding energies and inhibition constants () for 4,6-DMDBT and its metabolic intermediates with DSZ enzymes than DBT and its intermediates. The complexes of substrate and its metabolites with DSZ enzymes had higher stability for 4,6-DMDBT than DBT owing to lower RMSF values than apoprotein. The docking analysis revealed affinity of the inhibitors HBPS and HBP (for DBT) and DMHBPS and DMHBP (for 4,6-DMDBT) toward DSZ enzyme due to negative binding energies. Molecular dynamics simulations showed stability of several enzyme-inhibitor complexes. The inhibitory effect of DMHBPS on DSZC enzyme ( = 1.53 µM) and DMHBP on DSZB enzyme ( = 3.87 µM) was most marked. The inhibitory effect of HBP on DSZC and DSZB enzymes was moderate due to of 6.36 and 7.93 µM, respectively. The inhibition effect of DMHBP on the DSZA enzyme was insignificant due to high of 53.6 µM. In summary, higher stability of enzyme-substrate complexes and strong inhibition by DMHBPS and DMHBP (due to very low ) contribute to slower biodesulfurization of 4,6-DMDBT as compared to DBT.

Download full-text PDF

Source
http://dx.doi.org/10.1080/10826068.2024.2448183DOI Listing

Publication Analysis

Top Keywords

biodesulfurization dibenzothiophene
8
dibenzothiophene dbt
8
pathway molecular
8
molecular simulations
8
46-dmdbt metabolic
8
docking analysis
8
analysis revealed
8
binding energies
8
dsz enzymes
8
higher stability
8

Similar Publications

In this paper, we have analyzed biodesulfurization of dibenzothiophene (DBT) and 4,6-dibenzothiophene (4,6-DMDBT) by 4S metabolic pathway using molecular simulations. Docking analysis revealed lower binding energies and inhibition constants () for 4,6-DMDBT and its metabolic intermediates with DSZ enzymes than DBT and its intermediates. The complexes of substrate and its metabolites with DSZ enzymes had higher stability for 4,6-DMDBT than DBT owing to lower RMSF values than apoprotein.

View Article and Find Full Text PDF

Genetic and metabolic engineering approaches for enhanced biodesulfurization of petroleum fractions.

Front Bioeng Biotechnol

October 2024

Department of Biochemical Engineering and Biotechnology, Indian Institute of Technology Delhi, New Delhi, India.

Article Synopsis
  • Sulfur in crude oil is harmful to the environment and human health, and it can damage combustion engine catalysts.
  • The traditional method of hydrodesulfurization struggles to remove certain harmful compounds, leading to the need for "ultra-clean" fuels with sulfur content below 15 ppm.
  • Biodesulfurization utilizes engineered microorganisms to effectively reduce sulfur levels in crude oil, and this review focuses on current advancements in genetic and metabolic engineering for improved biodesulfurization techniques.
View Article and Find Full Text PDF
Article Synopsis
  • Fossil fuels, while essential energy sources, release significant sulfur when burned, contributing to air pollution and prompting increasing demand for fuels with ultra-low sulfur content.
  • Microorganisms effectively remove sulfur through biodesulfurization, targeting thiophenic structures like dibenzothiophene (DBT) found in coal and oil.
  • The study used surface-enhanced Raman spectroscopy (SERS) and multivariate data analysis techniques to identify and characterize DBT desulfurizing bacteria, achieving high accuracy and sensitivity in differentiating these species for better biodesulfurization strategies.
View Article and Find Full Text PDF

In this study, Gordonia sp. HS126-4N was employed for dibenzothiophene (DBT) biodesulfurization, tracked over 9 days using SERS. During the initial lag phase, no significant spectral changes were observed, but after 48 h, elevated metabolic activity was evident.

View Article and Find Full Text PDF

Microorganisms produce diverse classes of metabolites under various physiological conditions. Many bacterial strains have been reported to carry out the process of desulfurization in a cost-effective manner by converting dibenzothiophene (DBT) into 2-hydroxybiphenyl (2-HBP) and then using the 2-HBP as a carbon source for growth and development. Key rate-limiting factors and an increased concentration of 2HBP (400 µM) affect the biodesulfurization activity of bacteria through the produced metabolites.

View Article and Find Full Text PDF

Want AI Summaries of new PubMed Abstracts delivered to your In-box?

Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!