Validation of the Novel QSAR-SBDD Integrated Methodology in Quest To Develop NCES as Antitubercular Agents

Authors

  • Sarfaraz Ahmed
  • A. K. Saxena
  • A. Elphine Prabahar

Keywords:

Tuberculosis, ATP synthase, QSAR, SBDD, Docking, quinoline

Abstract

A novel hybrid methodology combining Quantitative Structure–Activity Relationship (QSAR) and Structure-Based Drug Design (SBDD) methodologies has been established for the identification of new antitubercular medicines.  This comprehensive technique resulted in the development of a predictive QSAR model characterized by five essential parameters: the amino acid residues Glu65, Ala66, Phe69, the water molecule HOH2018, and an indicator variable.  Validation of the model using a structurally heterogeneous external dataset resulted in a correlation coefficient of 0.79, indicating robust prediction performance.  Structural and binding research highlighted the essential significance of stereochemistry in ligand-target interactions, with Glu65 identified as the most significant residue influencing both binding affinity and biological activity.  These findings underscore the efficacy of the QSAR-SBDD integration and offer a logical framework for the development of effective and selective antitubercular agents.

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Published

2025-06-30

How to Cite

1.
Ahmed S, Saxena AK, Prabahar AE. Validation of the Novel QSAR-SBDD Integrated Methodology in Quest To Develop NCES as Antitubercular Agents. J Neonatal Surg [Internet]. 2025Jun.30 [cited 2025Jul.10];14(32S):2788-95. Available from: https://jneonatalsurg.com/index.php/jns/article/view/7827

Issue

Vol. 14 No. 32S (2025): Journal of Neonatal Surgery

Section

Original Article

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