In silico study of inhibition effects of phytocompounds from four medicinal plants against the Staphylococcus aureus β-lactamase

Etminani, Faegheh; Etminani, Adibeh; Hasson, Shaimaa Obaid; Judi, Hawraa Kareem; Akter, Shahina; Saki, Morteza

doi:10.1016/j.imu.2023.101186

Informatics in Medicine Unlocked

2023

DOI: 10.1016/j.imu.2023.101186

|View full text |Cite

In silico study of inhibition effects of phytocompounds from four medicinal plants against the Staphylococcus aureus β-lactamase

Faegheh Etminani

Adibeh Etminani

Shaimaa Obaid Hasson³

et al.

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...

Citation Types

Supporting

Mentioning

Contrasting

Year Published

2023

2024

Publication Types

Select...

Article5

Relationship

Self Cite1

Independent4

Authors

Journals

Cited by 5 publications

References 33 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

Combating bacterial biofilms and related drug resistance: Role of phyto-derived adjuvant and nanomaterials

Kungwani,

Panda,

Mishra

et al. 2024

Microbial Pathogenesis

View full text Add to dashboard Cite

Combating bacterial biofilms and related drug resistance: Role of phyto-derived adjuvant and nanomaterials

Kungwani,

Panda,

Mishra

et al. 2024

Microbial Pathogenesis

View full text Add to dashboard Cite

In silico design of an epitope-based vaccine against PspC in Streptococcus pneumoniae using reverse vaccinology

Nahian,

Shahab,

Mazumder

et al. 2023

Journal of Genetic Engineering and Biotechnology

Self Cite

View full text Add to dashboard Cite

Background Streptococcus pneumoniae is a major pathogen that poses a significant hazard to global health, causing a variety of infections including pneumonia, meningitis, and sepsis. The emergence of antibiotic-resistant strains has increased the difficulty of conventional antibiotic treatment, highlighting the need for alternative therapies such as multi-epitope vaccines. In this study, immunoinformatics algorithms were used to identify potential vaccine candidates based on the extracellular immunogenic protein Pneumococcal surface protein C (PspC). Method The protein sequence of PspC was retrieved from NCBI for the development of the multi-epitope vaccine (MEV), and potential B cell and T cell epitopes were identified. Linkers including EAAAK, AAY, and CPGPG were used to connect the epitopes. Through molecular docking, molecular dynamics, and immunological simulation, the affinity between MEV and Toll-like receptors was determined. After cloning the MEV construct into the PET28a ( +) vector, SnapGene was used to achieve expression in Escherichia coli. Result The constructed MEV was discovered to be stable, non-allergenic, and antigenic. Microscopic interactions between ligand and receptor are confirmed by molecular docking and molecular dynamics simulation. The use of an in-silico cloning approach guarantees the optimal expression and translation efficiency of the vaccine within an expression vector. Conclusion Our study demonstrates the potential of in silico approaches for designing effective multi-epitope vaccines against S. pneumoniae. The designated vaccine exhibits the required physicochemical, structural, and immunological characteristics of a successful vaccine against SPN. However, laboratory validation is required to confirm the safety and immunogenicity of the proposed vaccine design.

show abstract

Bioinformatics investigation of the effect of volatile and non-volatile compounds of rhizobacteria in inhibiting late embryogenesis abundant protein that induces drought tolerance

Etminani,

Fazeli-Nasab,

Gowtham

et al. 2024

Open Agriculture

View full text Add to dashboard Cite

Drought is a major problem worldwide for agriculture, horticulture, and forestry. In many cases, major physiological and biochemical changes occur due to drought stress. The plant’s response to drought stress includes a set of systems for intracellular regulation of gene expression and inter-tissue and inter-organ signaling, which ultimately leads to increased stress tolerance. Meanwhile, the role of plant growth-promoting bacteria in improving many harmful consequences of drought stress has been discussed. One of the new ways to increase tolerance to drought stress in plants is drug design using methods based on computer analysis, bioinformatics, pharmacokinetics, and molecular docking. The present study aimed to identify volatile and non-volatile compounds involved in drought tolerance using molecular docking methods. In this research, among the volatile and non-volatile compounds effective in increasing growth and inducing drought tolerance, compounds that have a high affinity for interacting with the active site of late embryogenesis abundant (LEA) protein were identified through molecular docking methods, and it was presented as a suitable inhibitor for this protein. Based on the docking results, the inhibition potentials of the studied compounds differed, and the most vital interaction in the case of LEA 3 protein was related to the gibberellic acid compound, whose energy is equivalent to −7.78 kcal/mol. Due to the basic understanding of many mechanisms operating in the interactions of plants and bacteria, it is expected that the practical use of these compounds will grow significantly in the coming years, relying on pharmacokinetic methods and molecular docking.

show abstract

scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.

Contact Info

customersupport@researchsolutions.com

10624 S. Eastern Ave., Ste. A-614

Henderson, NV 89052, USA

This site is protected by reCAPTCHA and the Google Privacy Policy and Terms of Service apply.

Blog Terms and Conditions API Terms Privacy Policy Contact Cookie Preferences Do Not Sell or Share My Personal Information

Made with 💙 for researchers

Part of the Research Solutions Family.

In silico study of inhibition effects of phytocompounds from four medicinal plants against the Staphylococcus aureus β-lactamase

Cited by 5 publications

References 33 publications

Combating bacterial biofilms and related drug resistance: Role of phyto-derived adjuvant and nanomaterials

Combating bacterial biofilms and related drug resistance: Role of phyto-derived adjuvant and nanomaterials

In silico design of an epitope-based vaccine against PspC in Streptococcus pneumoniae using reverse vaccinology

Bioinformatics investigation of the effect of volatile and non-volatile compounds of rhizobacteria in inhibiting late embryogenesis abundant protein that induces drought tolerance

Contact Info

Product

Resources

About