Evolutionary progression of collective mutations in Omicron sub-lineages towards efficient RBD-hACE2: allosteric communications between and within viral and human proteins DOI Creative Commons
Victor Barozi, Adrienne L. Edkins, Özlem Taştan Bishop

и другие.

bioRxiv (Cold Spring Harbor Laboratory), Год журнала: 2022, Номер unknown

Опубликована: Авг. 8, 2022

Abstract The interaction between the Spike (S) protein of SARS-CoV-2 and human angiotensin converting enzyme 2 (hACE2) is essential for infection, a target neutralizing antibodies. Consequently, selection mutations in S expected to be driven by impact on with hACE2 antibody escape. Here, first time, we systematically characterized collective effects each Omicron sub-lineages (BA.1, BA.2, BA.3 BA.4) both viral receptor binding domain (RBD) using post molecular dynamics studies dynamic residue network (DRN) analysis. Our analysis suggested that sub-lineage result altered physicochemical properties change conformational flexibility compared reference structure, may contribute We also observed changes substrate groove some sub-lineages. Notably, identified unique allosteric communication paths complex formed DRN metrics betweenness centrality eigencentrality hubs, originating from RBD core traversing motif N-terminal active site. showed proteins due mutations. Taken together, these data suggest progressive evolution towards more efficient which account increased transmissibility variants.

Язык: Английский

Impact of African-Specific ACE2 Polymorphisms on Omicron BA.4/5 RBD Binding and Allosteric Communication Within the ACE2–RBD Protein Complex DOI Open Access
Victor Barozi, Özlem Taştan Bishop

International Journal of Molecular Sciences, Год журнала: 2025, Номер 26(3), С. 1367 - 1367

Опубликована: Фев. 6, 2025

Severe acute respiratory symptom coronavirus 2 (SARS-CoV-2) infection occurs via the attachment of spike (S) protein’s receptor binding domain (RBD) to human ACE2 (hACE2). Natural polymorphisms in hACE2, particularly at interface, may alter RBD–hACE2 interactions, potentially affecting viral infectivity across populations. This study identified effects six naturally occurring hACE2 with high allele frequency African population (S19P, K26R, M82I, K341R, N546D and D597Q) on interaction S protein RBD BA.4/5 Omicron sub-lineage through post-molecular dynamics (MD), inter-protein dynamic residue network (DRN) analyses. Inter-protein analysis suggested that K26R variation, highest aligns reports enhanced increased SARS-CoV-2 susceptibility. Conversely, S19P, showing fewest interactions largest distances, agrees studies indicating it hinders binding. The M82I substitution destabilized reducing contact from 92 (WT) 27. K341R variant, located distally, had allosteric contacts compared WThACE2. polymorphism has been linked affinity for Alpha, Beta Delta lineages. DRN analyses revealed networks, especially key residues involved enzyme activity Notably, S19P weaken hACE2–RBD while showed reduced centrality zinc chloride-coordinating residues, hinting impaired communication pathways. Overall, our findings show affect stability modulate influencing infectivity—key insights vaccine therapeutic development.

Язык: Английский

Процитировано

1
Are Nutraceuticals Effective in COVID-19 and Post-COVID Prevention and Treatment? DOI Creative Commons
Alessia Catalano, Domenico Iacopetta, Jessica Ceramella

и другие.

Foods, Год журнала: 2022, Номер 11(18), С. 2884 - 2884

Опубликована: Сен. 17, 2022

The beginning of the end or beginning? After two years mastered by coronavirus disease 19 (COVID-19) pandemic, we are now witnessing a turnaround. reduction severe cases and deaths from COVID-19 led to increasing importance new called post-COVID syndrome. term is used indicate permanency symptoms in patients who have recovered acute respiratory syndrome 2 (SARS-CoV-2) infection. Immune, antiviral, antimicrobial therapies, as well ozone therapy been treat disease. Vaccines then become available administered worldwide prevent insurgence However, pandemic not over yet at all given emergence omicron variants. New therapeutic strategies urgently needed. In this view, great interest was found nutraceutical products, including vitamins (C, D, E), minerals (zinc), melatonin, probiotics, flavonoids (quercetin), curcumin. This review summarizes role nutraceuticals prevention and/or treatment

Язык: Английский

Процитировано

35
Marine-Derived Bioactive Metabolites as a Potential Therapeutic Intervention in Managing Viral Diseases: Insights from the SARS-CoV-2 In Silico and Pre-Clinical Studies DOI Creative Commons

Queency N. Okechukwu,

Feyisayo O. Adepoju, Osman N. Kanwugu

и другие.

Pharmaceuticals, Год журнала: 2024, Номер 17(3), С. 328 - 328

Опубликована: Март 1, 2024

Worldwide urbanization and subsequent migration have accelerated the emergence spread of diverse novel human diseases. Among them, diseases caused by viruses could result in epidemics, typified severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) which hit globe towards end December 2019. The global battle against SARS-CoV-2 has reignited interest finding alternative treatments for viral infections. marine world offers a large repository unique bioactive compounds. Over years, many antiviral compounds from organisms been isolated tested vitro vivo. However, given increasing need treatment, silico analysis appears to provide time- cost-effective approach identifying potential vast pool natural metabolites organisms. In this perspective review, we discuss marine-derived as therapeutics all known disease-causing including SARS-CoV-2. We demonstrate efficacy context various activities their silico, vitro, vivo capacities.

Язык: Английский

Процитировано

5
Marine Alga Ulva fasciata-Derived Molecules for the Potential Treatment of SARS-CoV-2: An In Silico Approach DOI Creative Commons
Haresh S. Kalasariya, Nikunj B. Patel, Amel Gacem

и другие.

Marine Drugs, Год журнала: 2022, Номер 20(9), С. 586 - 586

Опубликована: Сен. 19, 2022

SARS-CoV-2 is the causative agent of COVID-19 pandemic. This in silico study aimed to elucidate therapeutic efficacies against phyco-compounds from seaweed,

Язык: Английский

Процитировано

21
Macroalgae: Marine players in vaccinology DOI
Edgar Trujillo, Elizabeth Monreal‐Escalante, Abel Ramos‐Vega

и другие.

Algal Research, Год журнала: 2024, Номер 78, С. 103392 - 103392

Опубликована: Янв. 12, 2024

Язык: Английский

Процитировано

4
Anti-SARS-CoV-2 Activity of Ampelozizyphus amazonicus (Saracura-Mirá): Focus on the Modulation of the Spike-ACE2 Interaction by Chemically Characterized Bark Extracts by LC-DAD-APCI-MS/MS DOI Creative Commons
Mariana Freire Campos, Simony Carvalho Mendonça, Evelyn Maribel Condori Peñaloza

и другие.

Molecules, Год журнала: 2023, Номер 28(7), С. 3159 - 3159

Опубликована: Апрель 1, 2023

Traditional medicine shows several treatment protocols for COVID-19 based on natural products, revealing its potential as a possible source of anti-SARS-CoV-2 agents. Ampelozizyphus amazonicus is popularly used in the Brazilian Amazon fortifier and tonic, recently, it has been reported to relieve symptoms. This work aimed investigate antiviral A. amazonicus, focusing inhibition spike ACE2 receptor interaction, key step successful infection. Although saponins are major compounds this plant often active principles, polyphenol-rich extract was best inhibitor interaction. Chemical characterization bark extracts by LC-DAD-APCI-MS/MS before after clean-up steps polyphenol removal showed that latter play an essential role maintaining activity. The effects viral replication were also assessed, all samples (aqueous ethanol extracts) demonstrated vitro activity, inhibiting titers supernatant Calu-3 cells 24 hpi. By acting both SARS-CoV-2 cell entry process replication, stand out multitarget agent, highlighting species promising candidate development drugs.

Язык: Английский

Процитировано

9
Graphene oxide and flavonoids as potential inhibitors of the spike protein of SARS-CoV-2 variants and interaction between ligands: a parallel study of molecular docking and DFT DOI Open Access
Júlia Vaz Schultz, Mariana Zancan Tonel, Mirkos Ortiz Martins

и другие.

Structural Chemistry, Год журнала: 2023, Номер 34(5), С. 1857 - 1867

Опубликована: Янв. 27, 2023

Язык: Английский

Процитировано

8
Lucidenic acid A inhibits the binding of hACE2 receptor with spike protein to prevent SARS-CoV-2 invasion DOI
Juan Xu, Wentao Yang,

Yifeng Pan

и другие.

Food and Chemical Toxicology, Год журнала: 2022, Номер 169, С. 113438 - 113438

Опубликована: Сен. 28, 2022

Язык: Английский

Процитировано

8
Utilization of Marine Seaweeds as a Promising Defense Against COVID-19: a Mini-review DOI Open Access
M. D. T. L. Gunathilaka

Marine Biotechnology, Год журнала: 2023, Номер unknown

Опубликована: Май 27, 2023

Язык: Английский

Процитировано

4
Efficacy of Seed-Biopriming with Trichoderma spp. and Foliar Spraying of ZnO-Nanoparticles Induce Cherry Tomato Growth and Resistance to Fusarium Wilt Disease DOI Creative Commons
Amany H. M. Shams, Amira A. Helaly,

Abeer M. Algeblawi

и другие.

Plants, Год журнала: 2023, Номер 12(17), С. 3117 - 3117

Опубликована: Авг. 30, 2023

Several microbes that cause plant diseases drastically lower the production of agriculture and jeopardize safety world’s food supply. As a result, sustainable requires disease management tactics based on modern, eco-friendly techniques as alternatives to various agrochemicals. The current study aimed assess antifungal activity ZnO-nanoparticles against Fusarium solani in-vitro, ability two antagonistic Trichoderma isolates, viride harzianum, produce secondary metabolites identify them using gas chromatography–mass spectrometry, evaluate combined effects foliar spray bioprimed seeds cherry tomato (Solanum lycopersicum L.) with isolates wilt caused by in greenhouse conditions. results revealed that, highest concentration ZnO nanoparticles (3000 ppm) resulted greatest decrease mycelial growth (90.91% inhibition). scanning electron microscopy demonstrated evident distortion growing mycelia treated ZnO-nanoparticles, which might be source suppression. Additionally, twenty-eight bioactive chemical compounds were isolated identified from spp. ethyl acetate crude extracts spectrometry. In experiment, combination plants harzianum spraying at 3000 ppm was most effective interaction treatment for reducing severity index (23.4%) improving vegetative parameters, micronutrient contents (Mn, Zn, Fe leaves), chlorophyll content (SPAD unit), well stimulating phenylalanine ammonia-lyase leaves 75 days after sowing. conclusion, potential seed-biopriming can boost confer resistance solani.

Язык: Английский

Процитировано

4