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Targeting Streptomyces-Derived Streptenol Derivatives against Gynecological Cancer Target PIK3CA: An In Silico
H Jemmy Christy1, Swetha Vasudevan1, S Sudha2
1Department of Bioinformatics, Sathyabama Institute of Science and Technology, Chennai, Tamil Nadu, India.
Biomed Research International
|July 21, 2022
Summary
Streptomyces-derived compounds show promise as PIK3CA inhibitors for gynecological cancer treatment. Computational studies reveal stable binding, suggesting potential for novel targeted cancer therapies.
Area of Science:
- Biotechnology and Pharmaceutical Sciences
- Computational Chemistry
- Oncology
Background:
- Streptomyces are valuable for drug discovery, particularly in developing targeted cancer therapies.
- Small molecule therapies, including those derived from natural products, are gaining attention for cancer treatment.
- PIK3CA is a key target in gynecological cancers, making it a focus for inhibitor development.
Purpose of the Study:
- To computationally assess ADMET properties of Streptomyces-derived compounds.
- To investigate the synergistic effects and binding stability of these compounds against the PIK3CA target.
- To identify potential lead compounds for PIK3CA-based inhibitor design.
Main Methods:
- Molecular docking and molecular dynamic simulations were employed.
- ADMET properties of selected Streptomyces compounds were evaluated.
- Binding mode stability and intermolecular interactions with PIK3CA were analyzed.
Main Results:
- Streptomyces-derived compounds exhibited synergistic effects and high docking scores against PIK3CA.
- Molecular dynamics simulations demonstrated stable binding modes and hydrogen bonding within the target pocket.
- Streptenol D, E, C, G, F, and B were identified as promising lead compounds.
Conclusions:
- Streptomyces-derived compounds show significant potential as PIK3CA inhibitors for cancer therapy.
- Computational findings support further in vitro investigation for validating treatment efficacy.
- These compounds could form the basis for novel PIK3CA-targeted cancer drug design.
