Computational Simulation of the Bioactivity of Selected Compounds Derived From the Sapium and Salvias Genera as Anticancer Agents.
The investigation into the anticancer properties of plant extracts, which are known to be effective therapeutic agents with minimal side effects, is gaining significant traction. The current study examined the bioactive compounds extracted from Sapium ellipticum and Salvia miltiorrhiza Bunge. Salvia...
| Publicado en: | BioMed Research International Vol. 2026; pp. 1 - 20 |
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| Autores principales: | , , , , , , |
| Formato: | pictorial research tables/charts Journal Article |
| Publicado: |
Wiley-Blackwell
3/14/2026
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| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=ccm&AN=192289155&site=ehost-live header: @attributes: shortDbName: ccm uiTerm: 192289155 longDbName: CINAHL Complete uiTag: AN controlInfo: bkinfo: dissinfo: jinfo: jid: 23146133 FT2T jtl: BioMed Research International issn: 23146133 maglogo: N pubinfo: dt: 3/14/2026 vid: 2026 pid: 480 pub: Wiley-Blackwell place: Malden, Massachusetts artinfo: ui: 192289155 192289155 192289155 10.1155/bmri/4962249 192289155 ppf: 1 ppct: 19 formats: fmt: – @attributes: type: T – @attributes: type: C – @attributes: type: P tig: atl: Computational Simulation of the Bioactivity of Selected Compounds Derived From the Sapium and Salvias Genera as Anticancer Agents. aug: au: Ouma, Russell B. O. Raza, Usama Ngari, Silas M. Kibet, Joshua K. Nisar, Uzair Ali, Muhammad Waqar Banerjee, Baisakhi affil: Department of Chemistry,, Egerton University,, Njoro, Kenya, egerton.ac.ke sug: subj: Computer Simulation Organic Chemicals Analysis Plants, Medicinal Therapeutic Use Antineoplastic Agents Therapeutic Use Breast Neoplasms Drug Therapy Prostatic Neoplasms Drug Therapy Human Molecular Docking Simulation In Vitro Studies Enzymes Experimental Studies Molecular Structure Cell Line, Tumor Cell Culture Techniques Benzopyrans Analysis Carboxylic Acids Analysis Descriptive Statistics ab: The investigation into the anticancer properties of plant extracts, which are known to be effective therapeutic agents with minimal side effects, is gaining significant traction. The current study examined the bioactive compounds extracted from Sapium ellipticum and Salvia miltiorrhiza Bunge. Salvianolic acid (Sal B), ellagic acid (EA), [20‐3H]‐12‐deoxyphorbol‐13‐isobutyrate ([3H] DPB), and [20‐3H] phorbol‐12, 13‐dibutyrate ([3H] PDBu) have all been analyzed in vitro and in silico. Based on the molecular docking simulations, Sal B targeted DNA lyase, topoisomerase II alpha, and mTOR, with docking scores of −9.5, −6.9, and −7.9 kcal/mol, respectively. The docking scores of these compounds were comparable with those of EA, which had a docking score of −8.7, −6.5, and −7.6 kcal/mol when targeting DNA lyase, topoisomerase II alpha, and mTOR, respectively. Remarkably, Sal B (−9.0 kcal/mol), EA (−7.6 kcal/mol), [3H] PDBu (−8.7 kcal/mol), and [3H] DPB (−7.1 kcal/mol) showed weaker binding affinities to the mTOR kinase enzyme compared with rapamycin (−11.2 kcal/mol). With an IC50 of 11.6 μM, Sal B demonstrated remarkable efficacy and was almost as effective as the common inhibitor rapamycin (IC50 of 5.2 μM). With an IC50 of 21.9 μM, EA demonstrated a mild but similar inhibition. The assay and docking results were validated by the root mean square deviation (RMSD) plots of Sal B and EA, which demonstrated that they are both kinetically stable. The results of this study present a promising pathway for the advancement of therapeutic agents targeting breast cancer (BC) and prostate cancer (PCa). Eventually, these bioactive compounds will require precise clinical studies and in vivo testing to confirm their possible preventive and curative action. pubtype: Academic Journal doctype: pictorial research tables/charts Journal Article ougenre: Article language: English refInfo: holdings: @attributes: islocal: N |
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