CelS-Catalyzed Processive Cellulose Degradation and Cellobiose Extraction for the Production of Bioethanol

Penneru, Sree Kavya; Saharay, Moumita; Krishnan, Marimuthu

doi:10.1021/acs.jcim.2c00239

Cited by 5 publications

(2 citation statements)

References 62 publications

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“…Note that these clusters do not contain information about their location with regard to the catalytic center or cellulose binding domains. The criteria for selecting a preferred cluster that may aid in the adsorption of cellulase onto CNTs were, (i) the elimination of clusters containing multiple carbohydratebinding residues 63 (His68, Glu76, Glu87, Trp184, Asn204, Phe206, Gln247, Asp255, Tyr327, Trp338, Trp340, Tyr431, Gly435, Trp439, Phe442, Asp520, Glu576, Ala577, Arg643, and Trp645), (ii) mostly solvent-exposed, and (iii) more than ∼18 Å away from the active site (Glu87 and Asp255) 64 residues. MD Simulations.…”

Section: ■ Introductionmentioning

confidence: 99%

Immobilization of Cellulase Enzymes on Single-Walled Carbon Nanotubes for Recycling of Enzymes and Better Yield of Bioethanol Using Computer Simulations

Barik,

Dash,

Saharay

2023

J. Chem. Inf. Model.

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The utilization of microbial cellulase enzymes for transforming plant biomass into biofuel or bioethanol, which can serve as a substitute for fossil fuel, is a subject of growing interest. Nonetheless, large-scale production of biofuel using cellulases is not economically feasible as the extraction of these enzymes from diverse microorganisms is an expensive process. To address this issue, immobilizing the enzyme to a substrate material, e.g., carbon nanotubes (CNTs), to recycle without a significant decline in its catalytic activity is a promising solution. Due to the hydrophobic nature of CNTs, we employed molecular docking and network analysis methodologies to identify potential CNT-binding sites on the outer surface of a wild-type cellulase enzyme, CelS. Classical molecular dynamics simulations of CNT-bound CelS through one of the selected binding sites resulted in negligible changes in the secondary structure of the enzyme and its catalytic domain, implying the least possible effect on the catalytic activity post-immobilization. Furthermore, our study reveals that while the unfolding near the CNT-binding region in CelS is more pronounced when the enzyme is interacting with a wider CNT, resulting in enhanced contact area and improved binding affinity, its impact on the overall CelS structure is relatively less significant when compared to thinner CNTs. Particularly, CNTs of diameter ∼12 Å can serve as a favorable option for substrate materials in cellulase immobilization. Our study also provides critical insights into the binding mechanisms between cellulase and CNTs, which could lead to the development of more efficient biocatalysts for biofuel production.

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Section: ■ Introductionmentioning

confidence: 99%

Immobilization of Cellulase Enzymes on Single-Walled Carbon Nanotubes for Recycling of Enzymes and Better Yield of Bioethanol Using Computer Simulations

Barik,

Dash,

Saharay

2023

J. Chem. Inf. Model.

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“…It was shown that the capture of CO 2 by ZIF-8 nanoparticles presupposes dehydration of the atmospheric gas and can be increased by decreasing temperature and/or increasing pressure. Penneru and co-workers employed nonequilibrium steered MD simulation using suitable reaction coordinates to explore the energetics of product expulsion and substrate sliding in the Cellobiohydrolase CelS . The study proposes a molecular mechanism for processive cellulose degradation and cellobiose extraction of relevance for bioethanol production.…”

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confidence: 99%

Celebrating Diversity, Equity, Inclusion, and Respect in Computational and Theoretical Chemistry

Cournia

Soares

Wahab

et al. 2022

J. Chem. Inf. Model.

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Research Consortium in Undergraduate Computational Chemistry (MERCURY) benefitted the faculty careers from 34 predominantly undergraduate institutions, who have trained nearly 900 undergraduate students identifying themselves mostly as females and students of color. 59 Through peer networks, MERCURY catalyzed the mentoring and guidance on career advancement and overcoming institutional challenges and provided Computational Resources and System Administrative Support and opportunities for scientific collaboration and inspiration.We hope that this special issue not only highlights the important contributions of several scientists supporting women in chemistry but also acts as inspiration for advancing Diversity, Equity, Inclusion, and Respect for the past, present, and new generations of scientists. We sincerely thank the authors, reviewers, and all involved for their contributions that have made this special issue a reality and for supporting and advancing Women in Chemistry.

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Sustainable production of sophorolipid biosurfactants using renewable cellulose‐derived feedstocks

Msanne,

Ashby,

Harron

et al. 2024

J Surfact & Detergents

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Glycolipids produced and secreted by oleaginous yeasts are renewable compounds with important physico‐chemical properties, and multiple biological and industrial applications. The large‐scale production of these compounds has been limited by high production costs and low yields. The sophorolipid‐producing yeast Pseudohyphozyma bogoriensis may possess the ability to grow in fermentation systems using carbon substrates deriving from inexpensive lignocellulosic biomass, while simultaneously secreting high value biomaterials. In this study, comparative analyses between different cellulose‐derived carbon sources including glucose, cellobiose, and sodium carboxymethyl cellulose confirmed the ability of P. bogoriensis to grow and accumulate glycolipids using these substrates. On a dry weight basis, the highest yields of about 4% (wt/wt) glycolipids were obtained when cellobiose was supplemented at 10 g/L in shake‐flask fermentations. When the unconventional carbon substrate sodium carboxymethyl cellulose was supplemented, cultures exhibited a lower glycolipid yield of 0.3% (wt/wt), but the dry weight was higher compared to other substrates. Analytical analyses using various chromatography methods confirmed the chemical profiles, whereas both monoacetylated and diacetylated sophorolipid forms with 22 carbon long‐chain hydroxy fatty acid were identified in all glycolipid extracts. Surface tension (ST) and critical micelle concentration (CMC) measurements showed that glycolipids produced on cellulose‐derived substrates exhibited similar or even superior physical properties compared with glucose. Furthermore, availability of the yeast genome sequences facilitated the identification of putative genes that may be involved in cellulose hydrolysis (e.g., cellulase‐like). Information on genomic and metabolic pathways is a prerequisite for trait improvement toward increasing the production of high value biomaterials.

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CelS-Catalyzed Processive Cellulose Degradation and Cellobiose Extraction for the Production of Bioethanol

Cited by 5 publications

References 62 publications

Immobilization of Cellulase Enzymes on Single-Walled Carbon Nanotubes for Recycling of Enzymes and Better Yield of Bioethanol Using Computer Simulations

Immobilization of Cellulase Enzymes on Single-Walled Carbon Nanotubes for Recycling of Enzymes and Better Yield of Bioethanol Using Computer Simulations

Celebrating Diversity, Equity, Inclusion, and Respect in Computational and Theoretical Chemistry

Sustainable production of sophorolipid biosurfactants using renewable cellulose‐derived feedstocks

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