Chemo-informatics applications in the design of novel 7-keto-sempervirol derivatives as SmCB1 inhibitors with potential for treatment of Schistosomiasis

Anyubaga, Salim Bitrus; Shallangwa, Gideon Adamu; Uzairu, Adamu; Abechi, Stephen Eyije

doi:10.1016/j.heliyon.2023.e23115

Heliyon

2024

DOI: 10.1016/j.heliyon.2023.e23115

|View full text |Cite

Chemo-informatics applications in the design of novel 7-keto-sempervirol derivatives as SmCB1 inhibitors with potential for treatment of Schistosomiasis

Salim Bitrus Anyubaga,

Gideon Adamu Shallangwa,

Adamu Uzairu

et al.

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...

Citation Types

Supporting

Mentioning

Contrasting

Year Published

2024

Publication Types

Select...

Article2

Relationship

Self Cite0

Independent2

Authors

Journals

Cited by 2 publications

References 53 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

Current drug strategies for the treatment and control of schistosomiasis

Villamizar-Monsalve,

López-Abán,

Vicente

et al. 2024

Expert Opinion on Pharmacotherapy

View full text Add to dashboard Cite

Current drug strategies for the treatment and control of schistosomiasis

Villamizar-Monsalve,

López-Abán,

Vicente

et al. 2024

Expert Opinion on Pharmacotherapy

View full text Add to dashboard Cite

Computational and in vitro analyses of the antibacterial effect of the ethanolic extract of Pluchea indica L. leaves

Wahyuni,

Junairiah,

Rosyanti

et al. 2024

Biomed Rep

View full text Add to dashboard Cite

The most common gram-negative, Escherichia coli, and gram-positive bacteria, Bacillus spp., have evolved different mechanisms that have caused the emergence of multi-drug resistance. As a result, drugs that block the bacterial growth cycle are needed. Here, in silico and in vitro studies were performed to assess compounds in the Pluchea indica leaf extract, a medicinal plant, that can inhibit bacterial proteins. Briefly, P. indica leaves were extracted using ethanol. The crude extract was then subjected to gas chromatography-mass spectrometry for metabolite screening. Molecular docking simulations with rhomboid protease (R pro ) (Protein data bank ID number: 3ZMI from E. coli and filamenting temperaturesensitive mutant Z (FtsZ) protein data bank ID number: 2VAM from Bacillus subtilis were performed. Moreover, the well diffusion method was used to confirm the antibacterial activity of P. indica leaf extract. A total of 10 compounds were identified in the P. indica extract and used for computational analysis. Based on drug-likeness prediction, P. indica compounds may be drug-like molecules. Binding affinity tests indicated that 10,10-Dimethyl-2,6-dimethylenebicyclo(7.2.0) 2.0) undecan-3-ol had the most negative values. Accordingly, these compounds may be potential ligands that bind to bacterial proteins. The root mean square fluctuation values was <2 Å, indicating stable fluctuation binding for the ligand-protein complex. According to in vitro antibacterial assays, a high concentration (50%) of the P. indica extract markedly inhibited E. coli and B. subtilis, with inhibitory zone diameters of 31.86±1.63 and 21.09±0.09 mm, respectively. Overall, the compounds in the P. indica leaf extract were identified as functional inhibitors of E. coli and B. subtilis proteins via in silico analysis. This may facilitate development of antibacterial agents.

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

hi@scite.ai

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

Henderson, NV 89052, USA

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.

Chemo-informatics applications in the design of novel 7-keto-sempervirol derivatives as SmCB1 inhibitors with potential for treatment of Schistosomiasis

Cited by 2 publications

References 53 publications

Current drug strategies for the treatment and control of schistosomiasis

Current drug strategies for the treatment and control of schistosomiasis

Computational and in vitro analyses of the antibacterial effect of the ethanolic extract of Pluchea indica L. leaves

Contact Info

Product

Resources

About