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In silico studies on marine actinomycetes as potential inhibitors for Glioblastoma multiforme
Abstract:
Glioblastoma multiforme (GBM) is considered to be the most common and often deadly disorder which affects the brain. It is caused by the over expression of proteins such as ephrin type-A receptor 2 (EphA2), epidermal growth factor receptor (EGFR) and EGFRvIII. These 3 proteins are considered to be the potential therapeutic targets for GBM. Among these, EphA2 is reported to be over-expressed in ˜90% of GBM. Herein we selected 35 compounds from marine actinomycetes, 5 in vitro and in vivo studied drug candidates and 4 commercially available drugs for GBM which were identified from literature and analysed by using comparative docking studies. Based on the glide scores and other in silico parameters available in Schrödinger, two selected marine actinomycetes compounds which include Tetracenomycin D and Chartreusin exhibited better binding energy among all the compounds studied in comparative docking. In this study we have demonstrated the inhibition of the 3 selected targets by the two bioactive compounds from marine actinomycetes through in-silico docking studies. Furthermore molecular dynamics simulation were also been performed to check the stability and the amino acids interacted with the 3 molecular targets (EphA2 receptor, EGFR, EGFRvIII) for GBM. Our results suggest that Tetracinomycin D and Chartreusin are the novel and potential inhibitor for the treatment of GBM.
Insights
Marine compounds Tetracenomycin D and Chartreusin show potential for treating glioblastoma multiforme (GBM). These compounds effectively inhibit key therapeutic targets, offering novel treatment possibilities for this deadly brain disorder.
Area of Science:
- Biochemistry
- Pharmacology
- Computational Chemistry
Background:
- Glioblastoma multiforme (GBM) is a prevalent and aggressive brain tumor.
- Overexpression of ephrin type-A receptor 2 (EphA2), epidermal growth factor receptor (EGFR), and EGFRvIII drives GBM progression.
- EphA2 is overexpressed in approximately 90% of GBM cases, highlighting its significance as a therapeutic target.
Purpose of the Study:
- To identify novel therapeutic agents for GBM by screening marine actinomycetes compounds.
- To evaluate the inhibitory potential of selected compounds against key GBM-associated proteins (EphA2, EGFR, EGFRvIII) using in silico methods.
Main Methods:
- Comparative molecular docking studies were performed on 35 marine actinomycetes compounds, 5 drug candidates, and 4 commercial drugs.
- Schrödinger software was utilized to analyze glide scores and other in silico parameters.
- Molecular dynamics simulations were conducted to assess the stability and interactions of lead compounds with target proteins.
Main Results:
- Tetracenomycin D and Chartreusin, marine actinomycetes compounds, demonstrated superior binding energy compared to other studied compounds.
- In silico analysis indicated that Tetracinomycin D and Chartreusin can inhibit EphA2, EGFR, and EGFRvIII.
- Molecular dynamics simulations confirmed the stability and specific amino acid interactions of these compounds with the target proteins.
Conclusions:
- Tetracenomycin D and Chartreusin are identified as novel and potent inhibitors for glioblastoma multiforme.
- These marine-derived compounds represent promising candidates for future GBM therapeutic development.
