---
title: "Isobonducellin from Artemisia annua as a potential AKT1-targeting agent for colorectal cancer: in-"
id: "pubmed-42431013"
canonical_url: "https://medichelpline.com/clinical-feed/pubmed-42431013"
content_type: "clinical_feed_article"
specialty: "Oncology"
source_name: "PubMed / NCBI"
source_url: "https://pubmed.ncbi.nlm.nih.gov/42431013/"
doi: "10.1016/j.compbiomed.2026.111854"
published_at: "2026-08-15T00:00:00.000Z"
evidence_level: "Journal Article"
license: "CC-BY-NC-4.0 / Informational Use"
---
# Isobonducellin from Artemisia annua as a potential AKT1-targeting agent for colorectal cancer: in-
## Provenance & Clinical Metadata
- **Canonical URL:** https://medichelpline.com/clinical-feed/pubmed-42431013
- **Specialty:** [Oncology](https://medichelpline.com/clinical-feed/oncology.md)
- **Primary Source:** PubMed / NCBI
- **Source URL:** [Original Journal Publication](https://pubmed.ncbi.nlm.nih.gov/42431013/)
- **DOI:** [10.1016/j.compbiomed.2026.111854](https://doi.org/10.1016%2Fj.compbiomed.2026.111854)
- **Published At:** 2026-08-15T00:00:00.000Z
- **Evidence Rating:** Journal Article
## Executive GIST (TL;DR)
- This in-silico study screened phytochemicals from **Artemisia annua** for anti-colorectal cancer activity using integrated computational approaches including gene expression analysis, ADMET screening, network pharmacology, molecular docking, DFT, molecular dynamics (MD) simulation, and post-simulation analyses. - Toxicity screening flagged 13 predicted non-toxic phytochemicals; docking identified **cirsilineol** (-8.3 kcal/mol), 3,5-dihydroxy-6,7,3',4'-tetramethoxyflavone (-7.9 kcal/mol), and **isobonducellin** (-7.9 kcal/mol) as having stronger predicted binding to **AKT1** than control drugs 5-fluorouracil (5fu, -5 kcal/mol) and capivasertib (-7.6 kcal/mol). - ADME analyses indicated favorable drug-likeness profiles for the lead compounds reported in the study. - A 200 ns MD simulation showed the **isobonducellin–AKT1** complex had stable dynamics with reported RMSD (2.253 ± 0.243 Å), RMSF (1.184 ± 0.852 Å), radius of gyration Rg (4.0 ± 0.064 Å), SASA (45.93 ± 36.75 Å2), and hydrogen bond count (84.649 ± 5.306), outperforming other ligands and capivasertib in dynamic stability. - DFT, PCA, DCCM and MM-GBSA binding free energy analyses further supported **isobonducellin** (CID: 10423880) as a promising **AKT1**-targeting candidate, though MM-GBSA suggested slightly better binding for another ligand; isobonducellin was prioritized for its superior stability across simulations. - The authors conclude that **isobonducellin** may modulate multiple signaling pathways and target **AKT1** in colorectal cancer, but emphasize that experimental validation (cell lines, animal models) is required to confirm computational predictions. - Study metadata: published in Comput Biol Med (2026); PMID 42431013; DOI 10.1016/j.compbiomed.2026.111854. Authors report no competing interests.
## Clinical Analysis & Structured Key Points
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Epub 2026 Jul 10. # Isobonducellin phytocompound from Artemisia annua L. plant exhibits anti-colorectal cancer activity via AKT1 regulation: an in-silico study [Md Maruf Khan](https://pubmed.ncbi.nlm.nih.gov/?term=Khan+MM&cauthor_id=42431013)[ 1 ](https://pubmed.ncbi.nlm.nih.gov/42431013/#full-view-affiliation-1 "Department of Biochemistry and Molecular Biology, Primeasia University, Dhaka, 1213, Bangladesh."), [Md Arju Hossain](https://pubmed.ncbi.nlm.nih.gov/?term=Hossain+MA&cauthor_id=42431013)[ 2 ](https://pubmed.ncbi.nlm.nih.gov/42431013/#full-view-affiliation-2 "Department of Biochemistry and Biotechnology, Khwaja Yunus Ali University, Sirajganj, 6751, Bangladesh. Electronic address: arju.bcbt@kyau.edu.bd."), [Md Shahadat Hossain](https://pubmed.ncbi.nlm.nih.gov/?term=Hossain+MS&cauthor_id=42431013)[ 1 ](https://pubmed.ncbi.nlm.nih.gov/42431013/#full-view-affiliation-1 "Department of Biochemistry and Molecular Biology, Primeasia University, Dhaka, 1213, Bangladesh."), [Digonta Das Gupta](https://pubmed.ncbi.nlm.nih.gov/?term=Gupta+DD&cauthor_id=42431013)[ 1 ](https://pubmed.ncbi.nlm.nih.gov/42431013/#full-view-affiliation-1 "Department of Biochemistry and Molecular Biology, Primeasia University, Dhaka, 1213, Bangladesh."), [Naimul Ahmed Showrov](https://pubmed.ncbi.nlm.nih.gov/?term=Showrov+NA&cauthor_id=42431013)[ 1 ](https://pubmed.ncbi.nlm.nih.gov/42431013/#full-view-affiliation-1 "Department of Biochemistry and Molecular Biology, Primeasia University, Dhaka, 1213, Bangladesh."), [Sultana Parvin](https://pubmed.ncbi.nlm.nih.gov/?term=Parvin+S&cauthor_id=42431013)[ 1 ](https://pubmed.ncbi.nlm.nih.gov/42431013/#full-view-affiliation-1 "Department of Biochemistry and Molecular Biology, Primeasia University, Dhaka, 1213, Bangladesh.") Affiliations Expand ### Affiliations * 1 Department of Biochemistry and Molecular Biology, Primeasia University, Dhaka, 1213, Bangladesh. * 2 Department of Biochemistry and Biotechnology, Khwaja Yunus Ali University, Sirajganj, 6751, Bangladesh. Electronic address: arju.bcbt@kyau.edu.bd. * PMID: **42431013** * DOI: [ 10.1016/j.compbiomed.2026.111854 ](https://doi.org/10.1016/j.compbiomed.2026.111854) Item in Clipboard # Isobonducellin phytocompound from Artemisia annua L. plant exhibits anti-colorectal cancer activity via AKT1 regulation: an in-silico study Md Maruf Khan et al. Comput Biol Med. 2026. Show details Display options Display options Format Abstract PubMed PMID Comput Biol Med Actions * [ Search in PubMed ](https://pubmed.ncbi.nlm.nih.gov/?term=%22Comput+Biol+Med%22%5Bjour%5D&sort=date&sort_order=desc) * [ Search in NLM Catalog ](https://www.ncbi.nlm.nih.gov/nlmcatalog?term=%22Comput+Biol+Med%22%5BTitle+Abbreviation%5D) * [ Add to Search ](https://pubmed.ncbi.nlm.nih.gov/42431013/) . 2026 Aug 15:213:111854. doi: 10.1016/j.compbiomed.2026.111854. Epub 2026 Jul 10. ### Authors [Md Maruf Khan](https://pubmed.ncbi.nlm.nih.gov/?term=Khan+MM&cauthor_id=42431013)[ 1 ](https://pubmed.ncbi.nlm.nih.gov/42431013/#short-view-affiliation-1 "Department of Biochemistry and Molecular Biology, Primeasia University, Dhaka, 1213, Bangladesh."), [Md Arju Hossain](https://pubmed.ncbi.nlm.nih.gov/?term=Hossain+MA&cauthor_id=42431013)[ 2 ](https://pubmed.ncbi.nlm.nih.gov/42431013/#short-view-affiliation-2 "Department of Biochemistry and Biotechnology, Khwaja Yunus Ali University, Sirajganj, 6751, Bangladesh. Electronic address: arju.bcbt@kyau.edu.bd."), [Md Shahadat Hossain](https://pubmed.ncbi.nlm.nih.gov/?term=Hossain+MS&cauthor_id=42431013)[ 1 ](https://pubmed.ncbi.nlm.nih.gov/42431013/#short-view-affiliation-1 "Department of Biochemistry and Molecular Biology, Primeasia University, Dhaka, 1213, Bangladesh."), [Digonta Das Gupta](https://pubmed.ncbi.nlm.nih.gov/?term=Gupta+DD&cauthor_id=42431013)[ 1 ](https://pubmed.ncbi.nlm.nih.gov/42431013/#short-view-affiliation-1 "Department of Biochemistry and Molecular Biology, Primeasia University, Dhaka, 1213, Bangladesh."), [Naimul Ahmed Showrov](https://pubmed.ncbi.nlm.nih.gov/?term=Showrov+NA&cauthor_id=42431013)[ 1 ](https://pubmed.ncbi.nlm.nih.gov/42431013/#short-view-affiliation-1 "Department of Biochemistry and Molecular Biology, Primeasia University, Dhaka, 1213, Bangladesh."), [Sultana Parvin](https://pubmed.ncbi.nlm.nih.gov/?term=Parvin+S&cauthor_id=42431013)[ 1 ](https://pubmed.ncbi.nlm.nih.gov/42431013/#short-view-affiliation-1 "Department of Biochemistry and Molecular Biology, Primeasia University, Dhaka, 1213, Bangladesh.") ### Affiliations * 1 Department of Biochemistry and Molecular Biology, Primeasia University, Dhaka, 1213, Bangladesh. * 2 Department of Biochemistry and Biotechnology, Khwaja Yunus Ali University, Sirajganj, 6751, Bangladesh. Electronic address: arju.bcbt@kyau.edu.bd. * PMID: **42431013** * DOI: [ 10.1016/j.compbiomed.2026.111854 ](https://doi.org/10.1016/j.compbiomed.2026.111854) Item in Clipboard Full text links Cite Display options Display options Format Abstract PubMed PMID ## Abstract 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-colorectal cancer activity of phytochemicals from Artemisia annua L. plant using an integrated in silico approaches. Gene expression analysis, ADMET screening, network pharmacology, molecular docking, density functional theory (DFT), molecular dynamics (MD) simulation, and post-simulation trajectory analyses were employed to identify potential therapeutic compounds and molecular targets. Among the identified phytochemicals, toxicity screening identified 13 predicted non-toxic compounds and molecular docking results revealed that cirsilineol (-8.3 kcal/mol), 3,5-dihydroxy-6,7,3',4'-tetramethoxyflavone (-7.9 kcal/mol), and isobonducellin (-7.9 kcal/mol) exhibited strong binding affinity toward AKT1 protein than control drug 5fu (-5 kcal/mol) and capivasertib (-7.6 kcal/mol). Additionally, ADME analysis confirmed favorable drug likeness profiles of these active compounds. The 200ns molecular dynamics simulation analysis revealed that the isobonducellin-AKT1 complex possessed stable conformation with good RMSD (2.253 ± 0.243 Å), RMSF (1.184 ± 0.852 Å), Rg (4.0 ± 0.064 Å), SASA (45.93 ± 36.75 Å2), and hydrogen bond (84.649 ± 5.306), compared to other ligands and control capivasertib. DFT, PCA, DCCM and MM-GBSA binding free energy analysis further supported isobonducellin (CID: 10423880) as a strong AKT1-targeting drug candidate. Although MM-GBSA suggested slightly better binding for another ligand, isobonducellin was selected based on its overall superior dynamic stability and consistent interaction profile across simulations. Our results proposed that isobonducellin from Artemisia annua L. shows potential as a colorectal cancer therapeutic by modulating multiple signaling pathways and targeting AKT1 protein. However, additional experimental studies such as cancer cell-line assays and animal-model testing are required to validate this study. **Keywords:** Artemisia annua L.; Colorectal cancer; Isobonducellin and AKT1 inhibition; Molecular docking; Molecular dynamics simulation; Network pharmacology analysis. Copyright © 2026 Elsevier Ltd. All rights reserved. [PubMed Disclaimer](https://pubmed.ncbi.nlm.nih.gov/disclaimer/) ## Conflict of interest statement Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper. ## Similar articles * [ Network Pharmacology and _In silico_ Elucidation of Phytochemicals Extracted from Ajwa Dates (_Phoenix dactylifera_ L.) to Inhibit Akt and PI3K Causing Triple Negative Breast Cancer (TNBC). ](https://pubmed.ncbi.nlm.nih.gov/39698883/) Bashar MA, Hossain MA, Kavey MRH, Shazib R, Islam MS, Ansari SA, Rahman MH.Bashar MA, et al.Curr Pharm Des. 2025;31(10):774-796. doi: 10.2174/0113816128348876241017101729.Curr Pharm Des. 2025.PMID: 39698883 * [ Pharmacokinetic studies, molecular docking, and molecular dynamics simulations of phytochemicals from Morus alba: a multi receptor approach for potential therapeutic agents in colorectal cancer. ](https://pubmed.ncbi.nlm.nih.gov/38750377/) Stany B, Mishra S, Rao KVB.Stany B, et al.Med Oncol. 2024 May 15;41(6):156. doi: 10.1007/s12032-024-02406-5.Med Oncol. 2024.PMID: 38750377 * [ Network pharmacology and experimental validation for deciphering the action mechanism of _Fritillaria cirrhosa_ D. 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Epub 2026 Apr 16.Biophys Chem. 2026.PMID: 42008967 [ See all similar articles ](https://pubmed.ncbi.nlm.nih.gov/?linkname=pubmed_pubmed&from_uid=42431013) ## MeSH terms * Antineoplastic Agents, Phytogenic* / chemistry Actions * [ Search in PubMed ](https://pubmed.ncbi.nlm.nih.gov/?term=%22Antineoplastic+Agents%2C+Phytogenic%2Fchemistry%22%5BMAJR%5D&sort=date&sort_order=desc) * [ Search in MeSH ](https://www.ncbi.nlm.nih.gov/mesh?term=Antineoplastic+Agents%2C+Phytogenic) * [ Add to Search ](https://pubmed.ncbi.nlm.nih.gov/42431013/) * Antineoplastic Agents, Phytogenic* / pharmacology Actions * [ Search in PubMed ](https://pubmed.ncbi.nlm.nih.gov/?term=%22Antineoplastic+Agents%2C+Phytogenic%2Fpharmacology%22%5BMAJR%5D&sort=date&sort_order=desc) * [ Search in MeSH ](https://www.ncbi.nlm.nih.gov/mesh?term=Antineoplastic+Agents%2C+Phytogenic) * [ Add to Search ](https://pubmed.ncbi.nlm.nih.gov/42431013/) * Artemisia annua* / chemistry Actions * [ Search in PubMed ](https://pubmed.ncbi.nlm.nih.gov/?term=%22Artemisia+annua%2Fchemistry%22%5BMAJR%5D&sort=date&sort_order=desc) * [ Search in MeSH ](https://www.ncbi.nlm.nih.gov/mesh?term=Artemisia+annua) * [ Add to Search ](https://pubmed.ncbi.nlm.nih.gov/42431013/) * Colorectal Neoplasms* / drug therapy Actions * [ Search in PubMed ](https://pubmed.ncbi.nlm.nih.gov/?term=%22Colorectal+Neoplasms%2Fdrug+therapy%22%5BMAJR%5D&sort=date&sort_order=desc) * [ Search in MeSH ](https://www.ncbi.nlm.nih.gov/mesh?term=Colorectal+Neoplasms) * [ Add to Search ](https://pubmed.ncbi.nlm.nih.gov/42431013/) * Colorectal Neoplasms* / metabolism Actions * [ Search in PubMed ](https://pubmed.ncbi.nlm.nih.gov/?term=%22Colorectal+Neoplasms%2Fmetabolism%22%5BMAJR%5D&sort=date&sort_order=desc) * [ Search in MeSH ](https://www.ncbi.nlm.nih.gov/mesh?term=Colorectal+Neoplasms) * [ Add to Search ](https://pubmed.ncbi.nlm.nih.gov/42431013/) * Colorectal Neoplasms* / pathology Actions * [ Search in PubMed ](https://pubmed.ncbi.nlm.nih.gov/?term=%22Colorectal+Neoplasms%2Fpathology%22%5BMAJR%5D&sort=date&sort_order=desc) * [ Search in MeSH ](https://www.ncbi.nlm.nih.gov/mesh?term=Colorectal+Neoplasms) * [ Add to Search ](https://pubmed.ncbi.nlm.nih.gov/42431013/) * Humans Actions * [ Search in PubMed ](https://pubmed.ncbi.nlm.nih.gov/?term=%22Humans%22%5BMeSH%5D&sort=date&sort_order=desc) * [ Search in MeSH ](https://www.ncbi.nlm.nih.gov/mesh?term=Humans) * [ Add to Search ](https://pubmed.ncbi.nlm.nih.gov/42431013/) * Molecular Docking Simulation Actions * [ Search in PubMed ](https://pubmed.ncbi.nlm.nih.gov/?term=%22Molecular+Docking+Simulation%22%5BMeSH%5D&sort=date&sort_order=desc) * [ Search in MeSH ](https://www.ncbi.nlm.nih.gov/mesh?term=Molecular+Docking+Simulation) * [ Add to Search ](https://pubmed.ncbi.nlm.nih.gov/42431013/) * Molecular Dynamics Simulation Actions * [ Search in PubMed ](https://pubmed.ncbi.nlm.nih.gov/?term=%22Molecular+Dynamics+Simulation%22%5BMeSH%5D&sort=date&sort_order=desc) * [ Search in MeSH ](https://www.ncbi.nlm.nih.gov/mesh?term=Molecular+Dynamics+Simulation) * [ Add to Search ](https://pubmed.ncbi.nlm.nih.gov/42431013/) * Phytochemicals* / chemistry Actions * [ Search in PubMed ](https://pubmed.ncbi.nlm.nih.gov/?term=%22Phytochemicals%2Fchemistry%22%5BMAJR%5D&sort=date&sort_order=desc) * [ Search in MeSH ](https://www.ncbi.nlm.nih.gov/mesh?term=Phytochemicals) * [ Add to Search ](https://pubmed.ncbi.nlm.nih.gov/42431013/) * Phytochemicals* / pharmacology Actions * [ Search in PubMed ](https://pubmed.ncbi.nlm.nih.gov/?term=%
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