INSILICO SCREENING OF SOME CHALCONE ISATIN COMPLEX ANALOGUES AGAINST ANTI-TUBERCULAR POTENTIAL
DOI:
https://doi.org/10.48047/3w3ra843Keywords:
Molecular docking, Chalcones, Isatin, Isoniazid, Tuberculosis.Abstract
This in silico work aims to analyse the chemical properties of isatin-linked chalcones and identify their potential protein targets. Initially, we optimise the compounds for enhanced interaction with NADH-Dependent 2-trans Enoyl–Acyl Carrier Protein Reductase (InhA), also known as protein 4QXM. We evaluate the efficacy of the synthesised chalcones in treating tuberculosis by comparing them to the standard isoniazid (INH). The best chalcone structures have an amazing dock score of -10.5, which means they have a strong affinity for binding to the target protein. In contrast, the docking score of the typical medication is -10.3. Compounds 6, 7, 8, and 9 demonstrate the greatest docking scores among the synthesized compounds, surpassing the traditional drug's score of -10.3. The docking scores for each synthesised chalcone range from -10.2 to -10.5. The standard tuberculosis treatment, isoniazid, possesses a dock score of -6.1 in this domain. These findings indicate that further in vitro These compounds require further in-vitro and in vivo evaluations due to their promising dock scores and potent properties.ial protein targets, they are suitable candidates for further
investigation and advancement in tuberculosis medicine development.
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References
Chowdhary, S., Shalini, Arora, A., & Kumar, V. (2022). A mini review on isatin, an anticancer scaffold with potential activities against neglected tropical diseases (NTDs). Pharmaceuticals, 15(5), 536. 2. Batran, R. Z., Sabt, A., Dziadek, J., & Kassem, A. F. (2024). Design, synthesis and computational studies of new azaheterocyclic coumarin derivatives as anti Mycobacterium tuberculosis agents targeting enoyl acyl carrier protein reductase (InhA). RSC advances, 14(30), 21763-21777.
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