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A molecular docking study of anticancer drug paclitaxel and its analogues
Ruma Sinha1, Ambarish Sharan Vidyarthi, Shankaracharya
1Department of Biotechnology, Birla Institute of Technology, Mesra, Ranchi 835215, India.
Abstract:
Present study was aimed at finding a better alternative to paclitaxel, an anticancer chemotherapeutic drug. Two targets, tubulin beta-1 chain and apoptosis regulator Bcl-2 protein (202F) were used in the study. Of these, structure of tubulin beta-1 chain is not known and that of Bcl-2 was taken from protein data bank with ID 202F. Tertiary structure model of tubulin beta-1 chain was predicted and validated. The validated 3D structure of tubulin beta-1 chain and Bcl-2 protein was taken to study their interaction with paclitaxel. Molecular docking of paclitaxel and its analogues was performed with these targets separately. Results showed that out of 84 analogues taken from PubChem, CID_44322802 had glide score of -9.62, as compared to -5.86 of paclitaxel with tubulin beta-1 chain. It was also observed that CID_9919057 had glide score of -9.0, as compared to -8.24 of paclitaxel with Bcl-2 protein. However, further experimental and clinical verification is needed to establish these analogues as drug.
Insights
Researchers sought superior anticancer drugs, identifying potential paclitaxel alternatives. Molecular docking revealed promising analogues, CID_44322802 and CID_9919057, targeting tubulin beta-1 and Bcl-2 proteins, respectively, for further validation.
Area of Science:
- Medicinal Chemistry
- Computational Biology
- Drug Discovery
Background:
- Paclitaxel is a vital anticancer drug, but its efficacy can be limited.
- Identifying novel anticancer agents with improved profiles is a significant therapeutic goal.
- Targeting key proteins like tubulin and Bcl-2 is a validated strategy in cancer therapy.
Purpose of the Study:
- To discover novel anticancer drug candidates as alternatives to paclitaxel.
- To computationally evaluate potential drug analogues against two critical cancer targets: tubulin beta-1 chain and Bcl-2 protein.
- To predict and validate the 3D structure of tubulin beta-1 chain for molecular docking studies.
Main Methods:
- Tertiary structure modeling and validation of the tubulin beta-1 chain.
- Acquisition of the Bcl-2 protein structure (PDB ID: 202F).
- Molecular docking of paclitaxel and 84 analogues against both targets using Glide.
- Comparative analysis of glide scores to assess binding affinity.
Main Results:
- A novel analogue, CID_44322802, exhibited a significantly higher glide score (-9.62) than paclitaxel (-5.86) when docked with tubulin beta-1 chain.
- Another analogue, CID_9919057, showed a more favorable glide score (-9.0) compared to paclitaxel (-8.24) against the Bcl-2 protein.
- These findings highlight specific analogues with enhanced predicted binding affinities.
Conclusions:
- Computational screening identified potent paclitaxel analogues, CID_44322802 and CID_9919057, as promising leads for anticancer drug development.
- These analogues demonstrate superior predicted interactions with tubulin beta-1 and Bcl-2 proteins, respectively.
- Further experimental validation and clinical trials are essential to confirm the therapeutic potential of these identified compounds.
