SARS‐CoV‐2 and influenza viruses: Strategies to cope with coinfection and bioinformatics perspective DOI
Habib Ghaznavi, Milad Shirvaliloo, Saman Sargazi

et al.

Cell Biology International, Journal Year: 2022, Volume and Issue: 46(7), P. 1009 - 1020

Published: March 24, 2022

Abstract Almost a century after the devastating pandemic of Spanish flu, humankind is facing relatively comparable global outbreak COVID‐19. COVID‐19 an infectious disease caused by SARS‐CoV‐2 with unprecedented transmission pattern. In face recent repercussions COVID‐19, many have argued that clinical experience influenza through last may tremendous implications in containment this newly emerged viral disease. During 2 years, from emergence advances been made diagnosing and treating coinfections. Several approved vaccines are available now for primary prevention specific treatments exist to alleviate symptoms. The present review article aims discuss pathophysiology, diagnosis, treatment A virus coinfection while delivering bioinformatics‐based insight into subject matter.

Language: Английский

Inhibition of nonstructural protein 15 of SARS‐CoV‐2 by golden spice: A computational insight DOI
Rahul Singh, Vijay Kumar Bhardwaj, Rituraj Purohit

et al.

Cell Biochemistry and Function, Journal Year: 2022, Volume and Issue: 40(8), P. 926 - 934

Published: Oct. 6, 2022

The quick widespread of the coronavirus and speedy upsurge in tally cases demand fast development effective drugs. uridine-directed endoribonuclease activity nonstructural protein 15 (Nsp15) is responsible for invasion host immune system. Therefore, developing potential inhibitors against Nsp15 a promising strategy. In this concern, silico approach can play significant role, as it cost-effective comparison to trial error approaches experimental investigations. study, six turmeric derivatives (curcuminoids) were chosen analysis. molecular interactions, pharmacokinetics, drug-likeness all curcuminoids measured. Further, stability Nsp15-curcuminoids complexes was appraised by employing dynamics (MD) simulations MM-PBSA approaches. All molecules affirmed have strong interactions pharmacokinetic profile. MD data stated that stable during simulations. showed high binding affinity, these could be admitted modulators inhibition.

Language: Английский

Citations

71

Potential of turmeric-derived compounds against RNA‐dependent RNA polymerase of SARS‐CoV‐2: An in-silico approach DOI Open Access
Rahul Singh, Vijay Kumar Bhardwaj, Rituraj Purohit

et al.

Computers in Biology and Medicine, Journal Year: 2021, Volume and Issue: 139, P. 104965 - 104965

Published: Oct. 22, 2021

Language: Английский

Citations

76

Honeysuckle (Lonicera japonica) and Huangqi (Astragalus membranaceus) Suppress SARS-CoV-2 Entry and COVID-19 Related Cytokine Storm in Vitro DOI Creative Commons
Yuan-Chieh Yeh, Ly Hien Doan,

Zi-Yi Huang

et al.

Frontiers in Pharmacology, Journal Year: 2022, Volume and Issue: 12

Published: March 25, 2022

COVID-19 is threatening human health worldwide but no effective treatment currently exists for this disease. Current therapeutic strategies focus on the inhibition of viral replication or using anti-inflammatory/immunomodulatory compounds to improve host immunity, not both. Traditional Chinese medicine (TCM) could be promising candidates due their safety and minimal toxicity. In study, we have developed a novel in silico bioinformatics workflow that integrates multiple databases predict use honeysuckle ( Lonicera japonica ) Huangqi Astragalus membranaceus as potential anti-SARS-CoV-2 agents. Using extracts from Huangqi, these two herbs upregulated group microRNAs including let-7a , miR-148b miR-146a which are critical reduce pathogenesis SARS-CoV-2. Moreover, suppressed pro-inflammatory cytokines IL-6 TNF-α, were both identified cytokine storm acute respiratory distress syndrome, major cause death. Furthermore, partially inhibited fusion SARS-CoV-2 spike protein-transfected BHK-21 cells with lung cancer cell line Calu-3 was expressing ACE2 receptors. These M pro activity, thereby alleviating entry well replication. conclusion, our findings demonstrate used an inhibitor virus warrants further vivo analysis functional assessment miRNAs confirm clinical importance. This fast-screening platform can also applied other drug discovery studies infectious diseases.

Language: Английский

Citations

62

Methodology-Centered Review of Molecular Modeling, Simulation, and Prediction of SARS-CoV-2 DOI Creative Commons
Kaifu Gao, Rui Wang, Jiahui Chen

et al.

Chemical Reviews, Journal Year: 2022, Volume and Issue: 122(13), P. 11287 - 11368

Published: May 20, 2022

Despite tremendous efforts in the past two years, our understanding of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), virus-host interactions, immune response, virulence, transmission, and evolution is still very limited. This limitation calls for further in-depth investigation. Computational studies have become an indispensable component combating disease 2019 (COVID-19) due to their low cost, efficiency, fact that they are free from safety ethical constraints. Additionally, mechanism governs global transmission SARS-CoV-2 cannot be revealed individual experiments was discovered by integrating genotyping massive viral sequences, biophysical modeling protein-protein deep mutational data, learning, advanced mathematics. There exists a tsunami literature on molecular modeling, simulations, predictions related developments drugs, vaccines, antibodies, diagnostics. To provide readers with quick update about this literature, we present comprehensive systematic methodology-centered review. Aspects such as biophysics, bioinformatics, cheminformatics, machine mathematics discussed. review will beneficial researchers who looking ways contribute those interested status field.

Language: Английский

Citations

58

Multi‐target approach against SARS‐CoV‐2 by stone apple molecules: A master key to drug design DOI
Rahul Singh, Rituraj Purohit

Phytotherapy Research, Journal Year: 2023, Volume and Issue: 38(1), P. 7 - 10

Published: Feb. 14, 2023

Data S1: Supporting Information. Please note: The publisher is not responsible for the content or functionality of any supporting information supplied by authors. Any queries (other than missing content) should be directed to corresponding author article.

Language: Английский

Citations

34

Identification of RdRp inhibitors against SARS-CoV-2 through E-pharmacophore-based virtual screening, molecular docking and MD simulations approaches DOI Open Access
Hafiz Muzzammel Rehman, Muhammad Sajjad, Muhammad Akhtar Ali

et al.

International Journal of Biological Macromolecules, Journal Year: 2023, Volume and Issue: 237, P. 124169 - 124169

Published: March 28, 2023

Language: Английский

Citations

26

Evaluation of inhibitory efficacy of plantaricin JK against NSP1 from SARS-CoV-2 by in silico methods DOI Creative Commons
Manisha Mandal, Shyamapada Mandal

Aspects of Molecular Medicine, Journal Year: 2025, Volume and Issue: unknown, P. 100080 - 100080

Published: March 1, 2025

Language: Английский

Citations

1

Comparative docking studies of drugs and phytocompounds for emerging variants of SARS-CoV-2 DOI Open Access
Ananya Chugh,

Ishita Sehgal,

Nimisha Khurana

et al.

3 Biotech, Journal Year: 2023, Volume and Issue: 13(1)

Published: Jan. 1, 2023

Language: Английский

Citations

17

Kaempferol inhibits SARS-CoV-2 invasion by impairing heptad repeats-mediated viral fusion DOI Creative Commons
Junwei Gao,

Can Cao,

Mingfei Shi

et al.

Phytomedicine, Journal Year: 2023, Volume and Issue: 118, P. 154942 - 154942

Published: June 24, 2023

The continuous evolution of SARS-CoV-2 has underscored the development broad-spectrum prophylaxis. Antivirals targeting membrane fusion process represent promising paradigms. Kaempferol (Kae), an ubiquitous plant flavonol, been shown efficacy against various enveloped viruses. However, its potential in anti-SARS-CoV-2 invasion remains obscure.To evaluate capabilities and mechanisms Kae preventing invasion.To avoid interference viral replication, virus-like particles (VLPs) constructed with luciferase reporter were applied. To investigate antiviral potency Kae, human induced pluripotent stem cells (hiPSC)-derived alveolar epithelial type II (AECII) ACE2 (hACE2) transgenic mice utilized as vitro vivo models, respectively. Using dual split protein (DSP) assays, inhibitory activities determined Alpha, Delta Omicron variants SARS-CoV-2, well SARS-CoV MERS-CoV. further reveal molecular determinants restricting fusion, synthetic peptides corresponding to conserved heptad repeat (HR) 1 2, involved mutant form HR2 explored by circular dichroism native polyacrylamide gel electrophoresis.Kae inhibited both vivo, which was mainly attributed suppressive effects on but not endocytosis, two pathways that mediate invasion. In accordance proposed model anti-fusion prophylaxis, functioned a pan-inhibitor including three emerged highly pathogenic coronaviruses, currently circulating BQ.1.1 XBB.1 SARS-CoV-2. Consistent typical target inhibitors, interacted HR regions S2 subunits. Distinct from previous prevent formation six-helix bundle (6-HB) competitively interacting HRs, deformed HR1 directly reacted lysine residues within region, latter considered critical for preservation stabilized during invasion.Kae prevents infection blocking possesses ability. These findings provide valuable insights into benefits Kae-containing botanical products complementary especially waves breakthrough infections re-infections.

Language: Английский

Citations

17

How helpful were molecular dynamics simulations in shaping our understanding of SARS-CoV-2 spike protein dynamics? DOI Open Access
Jameel M. Abduljalil,

Ahmed M. Elghareib,

Ahmed Samir

et al.

International Journal of Biological Macromolecules, Journal Year: 2023, Volume and Issue: 242, P. 125153 - 125153

Published: June 1, 2023

Language: Английский

Citations

13