Review of functionalized nano porous membranes for desalination and water purification: MD simulations perspective

Günay, M. Gökhan; Kemerli, Ubade; Karaman, Ceren; Karaman, Onur; Güngör, Afşin; Karimi‐Maleh, Hassan

doi:10.1016/j.envres.2022.114785

Cited by 23 publications

(2 citation statements)

References 127 publications

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“…In this graph, the simulation duration is shown against the RMSD of the protein backbone, which is computed for each time step. 75 , 76 …”

Section: Discussionmentioning

confidence: 99%

Computational Exploration of Berberis lycium Royle: A Hidden Treasure Trove for Antiviral Development

Mukhtar,

Khan,

Ibisanmi

et al. 2024

Bioinform Biol Insights

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Viral infections and associated illnesses account for approximately 3.5 million global fatalities and public health problems. Medicinal plants, with their wide therapeutic range and minimal side effects, have gained limelight particularly in response to growing concerns about drug resistance and sluggish development of antiviral drugs. This study computationally assessed 11 chemical compounds from Berberis lycium along with two antiviral drugs to inhibit SARS CoV 2 (coronavirus disease 2019 [COVID-19]) RNA-dependent RNA polymerase (RdRP), influenza virus RdRP, and two crucial dengue virus (DENV) enzymes (NS2B/NS3 protease and NS5 polymerase). Berberine and oxyberberine passed all pharmacokinetics analysis filters including Lipinski rule, blood-brain barrier permeant, and cytochrome suppression and demonstrated drug-likeness, bioavailability, and a non-toxic profile. Docking of phytochemicals from B lycium returned promising results with selected viral proteins, ie, DENV NS2BNS3 (punjabine –10.9 kcal/mol), DENV NS5 (punjabine –10.4 kcal/mol), COVID-19 RdRP (oxyacanthine –9.5 kcal/mol), and influenza RdRP (punjabine –10.4 kcal/mol). The optimal pharmacokinetics of berberine exhibited good binding energies with NS2BNS3 (–8.0 kcal/mol), NS5 (–8.3 kcal/mol), COVID RdRP (–7.7 kcal/mol), and influenza RdRP (–8.3 kcal/mol), while molecular dynamics simulation of a 50-ns time scale by GROMACS software package provided insights into the flexibility and stability of the complexes. A hidden treasure trove for antiviral research, berberine, berbamine, berbamunine, oxyberberine, oxyacanthine, baluchistanamine, and sindamine has showed encouraging findings as possible lead compounds. Pharmacological analyses provide credence for the proposed study; nevertheless, as the antiviral mechanisms of action of these phytochemicals are not well understood, additional research and clinical trials are required to demonstrate both their efficacy and toxicity through in vitro and in vivo studies.

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“…In this graph, the simulation duration is shown against the RMSD of the protein backbone, which is computed for each time step. 75 , 76 …”

Section: Discussionmentioning

confidence: 99%

Computational Exploration of Berberis lycium Royle: A Hidden Treasure Trove for Antiviral Development

Mukhtar,

Khan,

Ibisanmi

et al. 2024

Bioinform Biol Insights

View full text Add to dashboard Cite

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“…Additionally, the fouling rate can be accelerated by the membrane wetting (Choudhury et al, 2019;Kim et al, 2019;Madalosso et al, 2022) during long-term operation of MD membrane. To improve the membrane permeability of MD membrane or antifouling capability, the modified MD membrane materials have been adopted (Günay et al, 2023). The performance of MD membrane could be enhanced by fabricating the membranes with proper membrane pore size and thickness to prevent membrane wetting or heat loss across the membrane (Tibi et al, 2020;Julian et al, 2022;Kharraz et al, 2022).…”

Section: Hybrid Md-mbrmentioning

confidence: 99%

Recent advances of membrane-based hybrid membrane bioreactors for wastewater reclamation

Kim,

Wu,

Jeong

et al. 2024

Front. Membr. Sci. Technol.

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Membrane bioreactor (MBR) is an advanced wastewater treatment technology, which has been established for more than 3 decades. In MBRs, membrane separation allows not only rejecting microorganisms/greater-sized molecules but decoupling hydraulic retention time (HRT) and solid retention time (SRT). Low-pressure driven, porous membranes have been widely used in MBRs, but their performances are mainly limited for wastewater reuse applications. Recently, many attempts have been made to combine desalination technologies to advance hybrid MBR processes for wastewater reclamation. Nanofiltration (NF) and reverse osmosis (RO) have been applied with the MBRs to improve effluent quality, and their advantages and challenges have been well reported in terms of rejection efficiency, operational energy, fouling control and recovery of retentate stream. Alternatively, the direct introduction of non-pressurized desalination technologies such as forward osmosis (FO) and membrane distillation (MD) into MBR processes for wastewater reclamation or probably for microbial activity have been considered substantially due to their low energy consumption and excellent rejection efficiency of solid materials. However, several technical limitations still need to be resolved to commercialize hybrid FO- or MD-MBR processes. This paper reviews recent advances of MBR technology integrated with desalination technologies for wastewater reclamation and suggests perspectives to optimize membrane-based hybrid MBR process.

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Functionalized Carbon Nanostructures for Water Desalination

Alizadeh,

Ajalli,

Hasanzadeh

et al. 2023

Handbook of Functionalized Carbon Nanostructures

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Review of functionalized nano porous membranes for desalination and water purification: MD simulations perspective

Cited by 23 publications

References 127 publications

Computational Exploration of Berberis lycium Royle: A Hidden Treasure Trove for Antiviral Development

Computational Exploration of Berberis lycium Royle: A Hidden Treasure Trove for Antiviral Development

Recent advances of membrane-based hybrid membrane bioreactors for wastewater reclamation

Functionalized Carbon Nanostructures for Water Desalination

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