Trends in predictive biodegradation for sustainable mitigation of environmental pollutants: Recent progress and future outlook

Singh, Anil Kumar; Bilal, Muhammad; Iqbal, Hafiz M.N.; Raj, Abhay

doi:10.1016/j.scitotenv.2020.144561

Cited by 99 publications

(31 citation statements)

References 157 publications

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“…In this work we have focused on gas solubility. A further extension of the chemoinformatics workflow for the prediction of other industrial important solvent properties might be very useful in the identification of the most suitable physical (co-)solvent (optimal absorption properties, selectivity, viscosity, EHS impact, etc.) for a given application.…”

Section: Resultsmentioning

confidence: 99%

Chemoinformatics-Driven Design of New Physical Solvents for Selective CO₂ Absorption

Orlov

Demenko

Bignaud

et al. 2021

Environ. Sci. Technol.

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The removal of CO 2 from gases is an important industrial process in the transition to a lowcarbon economy. The use of selective physical (co-)solvents is especially perspective in cases when the amount of CO 2 is large as it enables one to lower the energy requirements for solvent regeneration. However, only a few physical solvents have found industrial application and the design of new ones can pave the way to more efficient gas treatment techniques. Experimental screening of gas solubility is a labor-intensive process, and solubility modeling is a viable strategy to reduce the number of solvents subject to experimental measurements. In this paper, a chemoinformatics-based modeling workflow was applied to build a predictive model for the solubility of CO 2 and four other industrially important gases (CO, CH 4 , H 2 , N 2 ). A dataset containing solubilities of gases in 280 solvents was collected from literature sources and supplemented with the new data for six solvents measured in the present study. A modeling workflow based on the usage of several state-of-the-art machine learning algorithms was applied to establish quantitative structure-solubility relationships. The best models were used to perform virtual screening of the industrially produced chemicals. It enabled the identification of compounds with high predicted CO 2 solubility and selectivity towards the other gases. The prediction for one of the compounds − 4-Methylmorpholine was confirmed experimentally. SYNOPSIS STATEMENTDeveloping better solvents for selective CO 2 capture is crucial for reaching net-zero emissions targets.4

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Section: Resultsmentioning

confidence: 99%

Chemoinformatics-Driven Design of New Physical Solvents for Selective CO₂ Absorption

Orlov

Demenko

Bignaud

et al. 2021

Environ. Sci. Technol.

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“…Pharmaceutical active compounds are helpful tools to eradicate human diseases but the pollution induced by the metabolized or partially metabolized pharmaceutical wastes represents an important bio-hazard [60,61]. The solvothermal technique (Figure 4) was used to develop three S-scheme heterostructures for tetracycline (TC) removal: black phosphorus (BP)/BiOBr [62], SnFe2O4/ZnFe2O4 [63], and TiO2/W18O49 [64].…”

Section: Heterostructures Obtained By Solvothermal Methodsmentioning

confidence: 99%

Photocatalytic Activity of S-Scheme Heterostructure for Hydrogen Production and Organic Pollutant Removal: A Mini-Review

Eneşca

Andronic

2021

Nanomaterials

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Finding new technologies and materials that provide real alternatives to the environmental and energy-related issues represents a key point on the future sustainability of the industrial activities and society development. The water contamination represents an important problem considering that the quantity and complexity of organic pollutant (such as dyes, pesticides, pharmaceutical active compounds, etc.) molecules can not be efficiently addressed by the traditional wastewater treatments. The use of fossil fuels presents two major disadvantages: (1) environmental pollution and (2) limited stock, which inevitably causes the energy shortage in various countries. A possible answer to the above issues is represented by the photocatalytic technology based on S-scheme heterostructures characterized by the use of light energy in order to degrade organic pollutants or to split the water molecule into its components. The present mini-review aims to outline the most recent achievements in the production and optimization of S-scheme heterostructures for photocatalytic applications. The paper focuses on the influence of heterostructure components and photocatalytic parameters (photocatalyst dosage, light spectra and intensity, irradiation time) on the pollutant removal efficiency and hydrogen evolution rate. Additionally, based on the systematic evaluation of the reported results, several perspectives regarding the future of S-scheme heterostructures were included.

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“…Homology modeling is one of the prerequisites for in silico bioremediation as molecular docking studies relies on the protein model and its specific three-dimensional structural properties (α-helix, beta-sheet, loop, etc.) [19]. The comparative modeling of >PNP56599-ThPON1 was performed using a restrained-based approach implemented in MODELLER10.…”

Section: Homology Modeling and Validationmentioning

confidence: 99%

“…In the last decade, many genes and enzymes involved in pesticide degradation have been identified and their sequences are now available in the public domain [18]. Here, a newly developed in silico bioremediation technology can be utilized for obtaining quick, lowcost, and timely information before proceeding with onsite remediation of toxic pollutants [19]. Protein modeling, molecular docking, and other high throughput techniques can be employed to predict the biodegradation potential of an organism.…”

Section: Introductionmentioning

confidence: 99%

In silico modeling, docking of ThPON1-like protein, and in vitro validation of pesticide tolerance in Trichoderma harzianum

Kumari¹,

Sattiraju²

2022

J App Biol biotech

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Overuse of pesticides in agriculture has extremely detrimental effects on the environment and various life forms. Agricultural soils containing residual pesticides can be decontaminated economically and effectively using microbes that produce pesticide degrading enzymes. Before onsite bioremediation, in silico studies can identify the potential microbes that can degrade pesticides. This study aims to identify the organophosphate (OP) pesticide degrading potential of beneficial fungi Trichoderma harzianum using in silico tools. Among various types of OP hydrolyzing enzymes (PTE/PON1/SsoPox), only a Trichoderma atroviride paraoxonase 1 like (TaPON1-like) enzyme was found in T. harzianum. Pfam domain searches revealed an arylesterase domain that has a role in OP degradation. Phylogenetic analyses and multiple alignments of the sequences of various OP hydrolyzing enzymes revealed their diversity. Homology modeling of TaPON1-like protein in T. harzianum was done using MODELER 10. Model evaluation and validation led to the choice of the best model with the lowest DOPE score. Modeled T. harzianum paraoxonase 1 like protein was docked with six selected hazardous OP pesticides/intermediate. This study helped to identify the OP pesticide degrading enzyme in T. harzianum. In vitro and in silico studies showed similarities, suggesting that in silico screening for pesticide degrading microbes might be feasible before cumbersome onsite remediation.

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Trends in predictive biodegradation for sustainable mitigation of environmental pollutants: Recent progress and future outlook

Cited by 99 publications

References 157 publications

Chemoinformatics-Driven Design of New Physical Solvents for Selective CO₂ Absorption

Chemoinformatics-Driven Design of New Physical Solvents for Selective CO₂ Absorption

Photocatalytic Activity of S-Scheme Heterostructure for Hydrogen Production and Organic Pollutant Removal: A Mini-Review

In silico modeling, docking of ThPON1-like protein, and in vitro validation of pesticide tolerance in Trichoderma harzianum

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Trends in predictive biodegradation for sustainable mitigation of environmental pollutants: Recent progress and future outlook

Cited by 99 publications

References 157 publications

Chemoinformatics-Driven Design of New Physical Solvents for Selective CO2 Absorption

Chemoinformatics-Driven Design of New Physical Solvents for Selective CO2 Absorption

Photocatalytic Activity of S-Scheme Heterostructure for Hydrogen Production and Organic Pollutant Removal: A Mini-Review

In silico modeling, docking of ThPON1-like protein, and in vitro validation of pesticide tolerance in Trichoderma harzianum

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Product

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Chemoinformatics-Driven Design of New Physical Solvents for Selective CO₂ Absorption

Chemoinformatics-Driven Design of New Physical Solvents for Selective CO₂ Absorption