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Updated: Jun 20, 2025
Anticancer Efficacy of Photodynamic Therapy with Lung Cancer-Targeted Nanoparticles
Published on: December 1, 2016
Reporting multitargeted potency of Tiaprofenic acid against lung cancer: Molecular fingerprinting, MD simulation, and
Shaban Ahmad1, Nagmi Bano2, Kushagra Khanna3
1Computational Intelligence and Bioinformatics Lab, Department of Computer Science, Jamia Millia Islamia, New Delhi 110025, India.
Abstract:
Lung Cancer (LC) is among the most death-causing cancers, has caused the most destruction and is a gender-neutral cancer, and WHO has kept this cancer on its priority list to find the cure. We have used high-throughput virtual screening, standard precision docking, and extra precise docking for extensive screening of Drug Bank compounds, and the uniqueness of this study is that it considers multiple protein targets of prognosis and metastasis of LC. The docking and MM\GBSA calculation scores for the Tiaprofenic acid (DB01600) against all ten proteins range from -8.422 to -5.727 kcal/mol and - 47.43 to -25.72 kcal/mol, respectively. Also, molecular fingerprinting helped us to understand the interaction pattern of Tiaprofenic acid among all the proteins. Further, we extended our analysis to the molecular dynamic simulation in a neutralised SPC water medium for 100 ns. We analysed the root mean square deviation, fluctuations, and simulative interactions among the protein, ligand, water molecules, and protein-ligand complexes. Most complexes have shown a deviation of <2 Å as cumulative understanding. Also, the fluctuations were lesser, and only a few residues showed the fluctuation with a huge web of interaction between the protein and ligand, providing an edge that supports that the protein and ligand complexes were stable. In the MTT-based Cell Viability Assay, Tiaprofenic Acid exhibited concentration-dependent anti-cancer efficacy against A549 lung cancer cells, significantly reducing viability at 100 μg/mL. These findings highlight its potential as a therapeutic candidate, urging further exploration into the underlying molecular mechanisms for lung cancer treatment.
Insights
Tiaprofenic acid shows promise as a lung cancer therapeutic. Computational methods and cell assays reveal its potential to inhibit cancer cell viability and stabilize protein interactions, warranting further research.
Area of Science:
- Computational chemistry and molecular biology
- Drug discovery and development
- Oncology
Background:
- Lung cancer (LC) remains a leading cause of cancer-related mortality globally.
- The World Health Organization prioritizes research for effective lung cancer treatments.
- Targeting multiple protein targets involved in LC prognosis and metastasis is crucial for developing novel therapies.
Purpose of the Study:
- To screen Drug Bank compounds for potential lung cancer therapeutic candidates.
- To evaluate the binding affinity and stability of Tiaprofenic acid with multiple LC-associated protein targets.
- To assess the in vitro anti-cancer efficacy of Tiaprofenic acid against lung cancer cells.
Main Methods:
- High-throughput virtual screening, standard and extra precision docking, and MM/GBSA calculations were employed.
- Molecular fingerprinting was used to analyze protein-ligand interaction patterns.
- Molecular dynamic simulations (100 ns) and MTT-based cell viability assays were conducted.
Main Results:
- Tiaprofenic acid demonstrated favorable docking and MM/GBSA scores (-8.422 to -5.727 kcal/mol and -47.43 to -25.72 kcal/mol, respectively) against ten LC protein targets.
- Molecular dynamics simulations indicated stable protein-ligand complexes with deviations <2 Å and minimal fluctuations.
- Tiaprofenic acid exhibited significant concentration-dependent anti-cancer activity against A549 lung cancer cells, reducing viability by 100 μg/mL.
Conclusions:
- Tiaprofenic acid shows potential as a therapeutic agent for lung cancer.
- The compound's stability and interaction patterns with multiple protein targets suggest a promising mechanism of action.
- Further investigation into the molecular mechanisms of Tiaprofenic acid is recommended for lung cancer treatment development.
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