Sweet wormwood compound outperforms existing drugs in colorectal cancer simulations
Khan MM, Hossain MA, Hossain MS, Gupta DD, Showrov NA
Medicinal Plants
Artemisia annua, the feathery annual wormwood grown in herb gardens and already famous for yielding the malaria drug artemisinin, keeps revealing new medicinal chemistry worth watching.
Sweet wormwood, a plant long used in traditional medicine, contains a compound called isobonducellin that computer models suggest could help treat colorectal cancer. Scientists tested how tightly isobonducellin grips a protein that cancer cells use to grow and survive, and it held on more firmly than two existing cancer drugs. The results are promising, but the compound still needs to be tested on actual cancer cells and in animals before anyone knows if it works in a living system.
Key Findings
Isobonducellin achieved a molecular docking score of -7.9 kcal/mol against AKT1, outperforming the control drug 5-fluorouracil (-5.0 kcal/mol) and matching capivasertib (-7.6 kcal/mol).
A 200-nanosecond molecular dynamics simulation showed the isobonducellin-AKT1 complex was highly stable, with an RMSD of 2.253 Å and an average of 84.6 hydrogen bonds maintained throughout.
Of the phytochemicals screened from Artemisia annua, 13 passed toxicity filters; isobonducellin (PubChem CID: 10423880) was selected as the top candidate based on combined stability, drug-likeness, and binding profile.
chevron_right Technical Summary
Researchers used computer-based simulations to identify isobonducellin, a compound from sweet wormwood (Artemisia annua), as a promising candidate for fighting colorectal cancer. It bound more tightly to a key cancer-driving protein (AKT1) than existing drugs and remained stable across extensive simulations, though lab and animal testing is still needed.
Abstract Preview
Original paper
Isobonducellin phytocompound from Artemisia annua L. plant exhibits anti-colorectal cancer activity via AKT1 regulation: an in-silico study.
Colorectal cancer (CRC) is one of the leading contributors to cancer related mortality worldwide highlighting the need for novel therapeutic agents. This study investigated the potential anti-color...
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