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Application of Genetically Encoded Fluorescent Nitric Oxide (NO•) Probes, the geNOps, for Real-time Imaging of NO• Signals in Single Cells
Published on: March 16, 2017
Molecular docking studies of quercetin and its analogues against human inducible nitric oxide synthase
Salam Pradeep Singh1, Bolin Kumar Konwar
1Department of Molecular Biology and Biotechnology, Tezpur University, Tezpur, 784028 Assam India.
Abstract:
Nitric oxide synthases (NOS) catalyze to produce nitric oxide (NO) from L-arginine. The isoform of NOS i.e. inducible nitric oxide synthases (iNOS) expression is observed in various human malignant tumors such as breast, lung, prostate and bladder, colorectal cancer, and malignant melanoma. Also an increased level of iNOS expression and activity has been found in the tumor cells of gynecological malignancies, stroma of breast cancer and tumor cells of head and neck cancer. Because of its importance in causing tumors and cancer, iNOS enzyme has become a new target in finding novel inhibitors as anti cancer agents. The present work focuses on the molecular docking analysis of quercetin and its analogues against iNOS enzyme. Earlier there are reports of quercetin inhibiting iNOS enzyme in certain experiments as anti cancer agent. But the clinical use of quercetin is limited by its low oral bioavailability and therefore needed its molecular modification to improve its pharmacological properties. In the present study ten analogues of quercetin were found to be docked at the active site cavity with favorable ligand-protein molecular interaction and interestingly from the ADME-Toxicity analysis these analogues have enhanced pharmacological properties than quercetin.
Insights
This study explored quercetin analogues as potential anti-cancer agents targeting inducible nitric oxide synthases (iNOS). Molecular docking revealed promising interactions, suggesting these analogues may offer improved pharmacological properties over quercetin for cancer therapy.
Area of Science:
- Biochemistry
- Molecular Biology
- Pharmacology
Background:
- Inducible nitric oxide synthases (iNOS) are upregulated in various human cancers, including breast, lung, and colorectal cancer.
- iNOS plays a crucial role in tumor development and progression, making it a significant target for anti-cancer drug development.
- Quercetin has demonstrated iNOS inhibitory activity, but its clinical application is limited by poor oral bioavailability.
Purpose of the Study:
- To investigate the potential of quercetin analogues as novel inhibitors of iNOS.
- To perform molecular docking analysis of quercetin and its analogues against the iNOS active site.
- To evaluate the pharmacological properties of modified quercetin analogues.
Main Methods:
- Molecular docking simulations were employed to analyze the binding interactions of quercetin and ten synthesized analogues with the iNOS enzyme active site.
- ADME-Toxicity (Absorption, Distribution, Metabolism, Excretion, and Toxicity) analysis was conducted to predict the pharmacokinetic and safety profiles of the compounds.
Main Results:
- Ten quercetin analogues exhibited favorable molecular interactions within the iNOS active site, indicating potential inhibitory activity.
- Computational analysis suggested that these analogues possess enhanced pharmacological properties compared to the parent quercetin molecule.
- The molecular modifications aimed to improve oral bioavailability and overall efficacy.
Conclusions:
- Quercetin analogues represent promising candidates for developing novel anti-cancer agents targeting iNOS.
- Molecular docking and ADME-Toxicity analyses provide a strong basis for further experimental validation and drug development.
- Optimized quercetin derivatives could overcome the limitations of quercetin, offering improved therapeutic potential in oncology.
