Sustainable ligand-modified based composite material for the selective and effective cadmium(II) capturing from wastewater

Journal of Molecular Liquids, Год журнала: 2022, Номер 371, С. 121125 - 121125

Опубликована: Дек. 23, 2022

Язык: Английский

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Improving copper(II) ion detection and adsorption from wastewater by the ligand-functionalized composite adsorbent

Journal of Molecular Structure, Год журнала: 2023, Номер 1282, С. 135259 - 135259

Опубликована: Март 2, 2023

Язык: Английский

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Assessing sustainable Lutetium(III) ions adsorption and recovery using novel composite hybrid nanomaterials

Journal of Molecular Structure, Год журнала: 2022, Номер 1276, С. 134795 - 134795

Опубликована: Дек. 17, 2022

Язык: Английский

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The heavy lanthanide of Thulium(III) separation and recovery using specific ligand-based facial composite adsorbent

Colloids and Surfaces A Physicochemical and Engineering Aspects, Год журнала: 2023, Номер 667, С. 131415 - 131415

Опубликована: Апрель 7, 2023

Язык: Английский

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Peptide and peptide-based inhibitors of SARS-CoV-2 entry

Advanced Drug Delivery Reviews, Год журнала: 2020, Номер 167, С. 47 - 65

Опубликована: Ноя. 13, 2020

To date, no effective vaccines or therapies are available against the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), causative pandemic agent of disease 2019 (COVID-19). Due to their safety, efficacy and specificity, peptide inhibitors hold great promise for treatment newly emerging viral pathogens. Based on known structures proteins cellular targets, antiviral peptides can be rationally designed optimized. The resulting may highly specific respective targets particular pathogens exert broad activity. Here, we summarize current status inhibiting SARS-CoV-2 entry outline strategies used design targeting ACE2 receptor spike protein its activating proteases furin, transmembrane serine protease (TMPRSS2), cathepsin L. In addition, present approaches related viruses such as SARS-CoV-1 that might implemented inhibition infection.

Язык: Английский

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Simultaneous toxic Cd(II) and Pb(II) encapsulation from contaminated water using Mg/Al-LDH composite materials

Journal of Molecular Liquids, Год журнала: 2022, Номер 368, С. 120810 - 120810

Опубликована: Ноя. 17, 2022

Язык: Английский

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Kobophenol A Inhibits Binding of Host ACE2 Receptor with Spike RBD Domain of SARS-CoV-2, a Lead Compound for Blocking COVID-19

The Journal of Physical Chemistry Letters, Год журнала: 2021, Номер 12(7), С. 1793 - 1802

Опубликована: Фев. 12, 2021

In the search for inhibitors of COVID-19, we have targeted interaction between human angiotensin-converting enzyme 2 (ACE2) receptor and spike binding domain (S1-RBD) SARS-CoV-2. Virtual screening a library natural compounds identified Kobophenol A as potential inhibitor. was then found to block ACE2 S1-RBD in vitro with an IC50 1.81 ± 0.04 μM inhibit SARS-CoV-2 viral infection cells EC50 71.6 μM. Blind docking calculations two sites, molecular dynamics simulations predicted free energies -19.0 4.3 -24.9 6.9 kcal/mol spike/ACE2 interface hydrophobic pocket, respectively. summary, A, through studies, is first compound that inhibits blocking host thus may serve good lead against COVID-19.

Язык: Английский

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Structure and dynamics of membrane protein in SARS-CoV-2

Journal of Biomolecular Structure and Dynamics, Год журнала: 2020, Номер 40(10), С. 4725 - 4738

Опубликована: Дек. 22, 2020

SARS-CoV-2 membrane (M) protein performs a variety of critical functions in virus infection cycle. However, the expression and purification structure is difficult despite tremendous progress. In this study, 3 D modeled followed by intensive validation molecular dynamics simulation. The lack suitable homologous templates (>30% sequence identities) leads us to construct models using template-free modeling (de novo or ab initio) approach with Robetta trRosetta servers. Comparing other model structures, it evident that (TM-score: 0.64; TM region RMSD: 2 Å) can provide best than 0.61; 3.3 I-TASSER 0.45; 6.5 Å). 100 ns simulations are performed on structures incorporating environment. Moreover, secondary elements principal component analysis (PCA) have also been MD simulation data. Finally, utilized for interpretation visualization interacting residues during protein-protein interactions. common including Phe103, Arg107, Met109, Trp110, Arg131, Glu135 C-terminal domain M identified membrane-spike membrane-nucleocapsid complexes. active site predicted potential drug peptide binding. Overall, study might be helpful design drugs peptides against accelerate further investigation.

Язык: Английский

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Molecular Docking and Dynamics Studies to Explore Effective Inhibitory Peptides Against the Spike Receptor Binding Domain of SARS-CoV-2

Frontiers in Molecular Biosciences, Год журнала: 2022, Номер 8

Опубликована: Янв. 27, 2022

The spread of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has become a pandemic due to the high transmission and mortality rate this virus. world health economic sectors have been severely affected by deadly virus, exacerbated lack sufficient efficient vaccines. design effective drug candidates their rapid development is necessary combat In study, we selected 23 antimicrobial peptides from literature predicted structure using PEP-FOLD 3.5. addition, docked them SARS-CoV-2 spike protein receptor-binding domain (RBD) study capability inhibit RBD, which plays significant role in virus binding, fusion entry into host cell. We used several docking programs including HDOCK, HPEPDOCK, ClusPro, HawkDock calculate binding energy protein-peptide complexes. identified four with free scores. results were further verified molecular dynamics (MD) simulations characterize complexes terms root-mean-square fluctuation (RMSF), deviation (RMSD), radius gyration (Rg), solvent-accessible surface area (SASA), hydrogen bond formation. Allergenicity toxicity predictions suggested that non-allergenic non-toxic. This suggests these could RBD SARS-CoV-2. Future

Язык: Английский

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Antimicrobial and Amyloidogenic Activity of Peptides. Can Antimicrobial Peptides Be Used against SARS-CoV-2?

International Journal of Molecular Sciences, Год журнала: 2020, Номер 21(24), С. 9552 - 9552

Опубликована: Дек. 15, 2020

At present, much attention is paid to the use of antimicrobial peptides (AMPs) natural and artificial origin combat pathogens. AMPs have several points that determine their biological activity. We analyzed structural properties AMPs, as well described mechanism action impact on pathogenic bacteria viruses. Recently published data development new AMP drugs based a combination molecular design genetic engineering approaches are presented. In this article, we focused information amyloidogenic AMP. This review examines strategies from perspective current high prevalence antibiotic-resistant bacteria, potential prospects challenges using against infection caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2).

Язык: Английский

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