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Exploring Novel 1-Hydroxynaphthalene-2-Carboxanilides Based Inhibitors Against C-Jun N-Terminal Kinases Through
Syed Babar Jamal1, Saba Ismail1, Rimsha Yousaf2
1Department of Biological Sciences, National University of Medical Sciences, Rawalpindi, Pakistan.
Abstract:
Cancer is a disease of mutation and lifestyle modifications. A large number of normal genes can transform normal cells to cancer cells due to their deregulations including overexpression and loss of expression. Signal transduction is a complex signaling process that involves multiple interactions and different functions. C-Jun N-terminal kinases (JNKs) is an important protein involved in signaling process. JNK mediated pathways can detect, integrate, and amplify various external signals that may cause alterations in gene expression, enzyme activities, and different cellular functions that affect cellular behavior like metabolism, proliferation, differentiation, and cell survival. In this study, we performed molecular docking protocol (MOE) to predict the binding interactions of some known anticancer 1-hydroxynaphthalene-2-carboxanilides candidates. A set of 10 active compounds was retrieved after initial screening on the basis of docking scores, binding energies, and number of interactions and was re-docked in the active site of JNK protein. The results were further validated through molecular dynamics simulation and MMPB/GBSA calculations. The active compounds 4p and 5 k were ranked on top. After computationally exploring interactions of 1-hydroxynaphthalene-2-carboxanilides with JNK protein, we believe compounds 4p and 5 k can serve as potential inhibitors of JNK protein. It is believed that the results of current research would help to develop novel and structurally diverse anticancer compounds that will be useful not only treat cancer but also for the medication for the other diseases caused by protein deregulation.
Insights
This study identifies novel anticancer compounds, 1-hydroxynaphthalene-2-carboxanilides, as potential inhibitors of C-Jun N-terminal kinases (JNKs). Compounds 4p and 5k show promise for developing new cancer treatments.
Area of Science:
- Oncology
- Molecular Biology
- Medicinal Chemistry
Background:
- Cancer arises from genetic mutations and deregulated gene expression, impacting cellular functions.
- Signal transduction pathways, including those mediated by C-Jun N-terminal kinases (JNKs), are crucial in regulating cell behavior.
- JNKs play a significant role in integrating external signals that influence gene expression and cellular activities.
Purpose of the Study:
- To computationally predict and evaluate the binding interactions of 1-hydroxynaphthalene-2-carboxanilides with the JNK protein.
- To identify potential anticancer drug candidates targeting JNK signaling pathways.
- To explore the therapeutic potential of these compounds for cancer treatment.
Main Methods:
- Utilized molecular docking protocols (MOE) to screen and assess binding affinities of 1-hydroxynaphthalene-2-carboxanilides to the JNK active site.
- Performed re-docking, molecular dynamics simulations, and MMPB/GBSA calculations for validation.
- Selected 10 active compounds based on docking scores, binding energies, and interaction analysis.
Main Results:
- Identified and ranked compounds 4p and 5k as top candidates with significant binding interactions with the JNK protein.
- Validated the computational findings through molecular dynamics and binding energy calculations.
- Demonstrated the potential of 1-hydroxynaphthalene-2-carboxanilides as JNK inhibitors.
Conclusions:
- Compounds 4p and 5k are identified as promising inhibitors of JNK protein.
- This research provides a foundation for developing novel, structurally diverse anticancer agents.
- The findings may contribute to treatments for cancer and other diseases linked to protein deregulation.
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