Insilico Screening of Some Chalcone Isatin Complex Analogues Against Anti-tubercular Potential
Year: 2025
Type: article
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.
Source: Cuestiones de Fisioterapia
DOI: 10.48047/3w3ra843
Authors: Praveen Kumar Borra, Runjhun Pallavi, Nadeem Hasan, P Vinosh Muthukumar, Naresh Halke, Navneet Tiwari, Julliyan Dilleban A, Mohammed Khalid
Language: English
Subfield: Computational Theory and Mathematics
Field: Computer Science
Domain: Physical Sciences
Open Access status: hybrid
OpenAlex ID: W4408198932