Related Experiment Video
Updated: Jan 12, 2026
Preclinical Assessment of the Bioactivity of the Anticancer Coumarin OT48 by Spheroids, Colony Formation Assays, and Zebrafish Xenografts
Published on: June 26, 2018
Exploring Cadaba fruticosa bioactive compounds for oral cancer an in silico and in vitro approach
Silambarasan Tamil Selvan1, A Venkateshkumar2, Manikandan Alagumuthu3
1Environmental Biotechnology and Bioinformatics Lab, Helix Research Center, Department of General Medicine, Saveetha Medical College and Hospital, Saveetha Institute of Medical and Technical Sciences, Saveetha University, Chennai, 602105, Tamil Nadu, India.
Abstract:
This study evaluates the efficacy of phytotherapy in treating oral cancer. This study evaluated the phytocompounds extracted from Cadaba fruticosa for anticancer potential using GC-MS analysis. A total of 10 bioactive phytocompounds were identified, of which 3,5-dichloro benzyl propyl ester emerged as a highly potent candidate. A pharmacokinetic analysis was performed using SwissADME, and the selected compound did not adhere to Lipinski's rule of five, indicating no toxicity. A network pharmacology and molecular docking study was conducted to investigate the interaction between these compounds and the target proteins of oral cancer. The Kyoto Encyclopedia of Genes and Genomes (KEGG) database provided 10 hub genes associated with critical pathways: EGFR, MAPK3, PPARG, MTOR, KRAS, MDM2, ERBB2, IRS1, HRAS, and JAK2. Molecular docking studies confirmed strong binding interactions between 3,5-dichlorobenzyl propyl ester and the oral cancer protein SMAD, which had binding energy of -7.9 kcal/mol and interactions with the amino acids TYR280 (2.89 Å), ARG285 (3.04 Å), THR413 (3.21 Å), ARG415 (2.98 Å) and SER276 (2.09 Å), TYR280 (3.74 Å), THR289 (4.09 Å), ARG285 (4.31 Å), ARG415 (3.63 Å), ARG410 (3.54 Å), HIS441 (5.07 Å), PRO360 (4.45 Å), ARG410 (4.46 Å), ARG410 (4.93 Å) and ALA278 (4.34 Å). A molecular dynamics simulation was performed over 200 ns and showed the complex stable, with RMSD values ranging from 0.2 to 0.8 nm. Apoptotic gene expression analysis of KB-1 oral cancer cell lines showed downregulation of Bcl-2 and upregulation of pro-apoptotic genes BAD, BAX, and caspase-3 at an IC50 of 38.60 µg/ml. In a density functional theory (DFT) analysis, 3,5-dichloro benzyl propyl ester was found to have HOMO and LUMO energy levels ranging from - 0.8100 to 0.2701, highlighting its electronic properties. The RDG scattered plot topological analysis indicated significant Van der Waals interactions and steric repulsions. Accordingly, the present study concludes that 3,5-dichloro benzyl propyl ester is a promising new drug for treating oral cancer.
Insights
This study identifies 3,5-dichlorobenzyl propyl ester from Cadaba fruticosa as a potent phytocompound for oral cancer treatment. Its favorable pharmacokinetic profile and strong binding to oral cancer proteins suggest it as a promising new therapeutic agent.
Area of Science:
- Phytochemistry
- Computational Biology
- Pharmacology
Background:
- Oral cancer remains a significant global health challenge, necessitating novel therapeutic strategies.
- Phytotherapy offers a promising avenue for drug discovery, with natural compounds exhibiting diverse biological activities.
- Identifying effective phytocompounds requires rigorous evaluation of their anticancer potential and mechanisms of action.
Purpose of the Study:
- To evaluate the anticancer efficacy of phytocompounds from Cadaba fruticosa against oral cancer.
- To identify and characterize bioactive compounds with potential therapeutic applications.
- To elucidate the molecular mechanisms underlying the anticancer effects of promising phytocompounds.
Main Methods:
- Gas Chromatography-Mass Spectrometry (GC-MS) for phytocompound identification.
- SwissADME for pharmacokinetic analysis and toxicity prediction.
- Network pharmacology and molecular docking to assess interactions with oral cancer targets.
- Molecular dynamics simulations for complex stability analysis.
- Apoptotic gene expression analysis in KB-1 oral cancer cell lines.
- Density Functional Theory (DFT) for electronic property evaluation.
Main Results:
- Ten bioactive phytocompounds were identified, with 3,5-dichlorobenzyl propyl ester showing high potency.
- Pharmacokinetic analysis indicated no toxicity according to Lipinski's rule of five.
- Molecular docking revealed strong binding of 3,5-dichlorobenzyl propyl ester to the oral cancer protein SMAD (-7.9 kcal/mol).
- Molecular dynamics simulations confirmed the stability of the compound-protein complex.
- In vitro studies showed modulation of apoptotic genes (downregulation of Bcl-2, upregulation of BAD, BAX, caspase-3) with an IC50 of 38.60 µg/ml.
- DFT analysis highlighted the electronic properties and interaction potential of the compound.
Conclusions:
- 3,5-dichlorobenzyl propyl ester is a potent phytocompound with significant anticancer activity against oral cancer.
- The compound exhibits favorable pharmacokinetic properties and interacts strongly with key oral cancer targets.
- These findings support the development of 3,5-dichlorobenzyl propyl ester as a novel therapeutic agent for oral cancer treatment.
Related Concept Videos
02:59Cancer Prevention
Some...
02:34Inhibition of Cdk Activity
01:25Mutagenicity and Carcinogenicity