In-Silico Assessments of Fruticulin-A and Demethylfruticulin-A Isolated from Salvia Species Against Important Anticancer Targets
Background and objectives: Bioactive compounds derived from plants have been used to treat various ailments with minimal adverse effects. The in-silico methods are developed to predict the behavior of drug candidates before performing the in-vitro and in-vivo experiments. In the current study, a com...
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| Format: | Book |
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Iranian Society of Pharmacognosy,
2023-07-01T00:00:00Z.
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| Summary: | Background and objectives: Bioactive compounds derived from plants have been used to treat various ailments with minimal adverse effects. The in-silico methods are developed to predict the behavior of drug candidates before performing the in-vitro and in-vivo experiments. In the current study, a computational investigation was conducted to understand the probable mechanisms of two benzoquinone diterpenoids namely fruticulin-A and demethylfruticulin-A isolated from several salvia species by molecular docking and dynamic simulation approaches. Methods: The above mentioned compounds with proven anticancer activity were docked against five selected target proteins that regulate cell proliferation and apoptosis including cyclin-dependent protein kinase 2 (CDK-2), CDK-6, DNA topoisomerases I (topo I), topo II and B-cell lymphoma-2 (Bcl-2) using autodock 4.2. Besides, molecular dynamics simulations were applied to evaluate the stability of the best-docked complexes. Results: Both compounds demonstrated remarkable binding affinity to CDK-2 than the known CDK-2 inhibitor. The trajectory analysis for 50 nanosecond (ns) revealed acceptable RMSD, RMSF and Rg values during the entire molecular dynamic simulation which confirmed the stability of complexes. Conclusion: The results of our study displayed that fruticulin-A and demethylfruticulin-A can be developed as excellent natural product derived CDK-2 inhibitors, and further biological experiments should be performed to confirm their use as an efficient option for treating cancer disease. |
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| Item Description: | 2345-4458 2345-5977 10.22127/rjp.2023.385883.2062 |