ABSTRACT

This review explores the structural features crucial for the progress and efficacy of new molecules as antitubercular agents. Tuberculosis remains a global health threat, necessitating continuous struggles to determine novel therapeutic agents. Identifying and understanding the structural features of these molecules is crucial for the coherent design and optimization of drugs. We have tried to emphasize the importance of targeting specific cellular components to inhibit mycobacterial growth, followed by exploring the diverse structural classes of molecules currently studied for their antitubercular activity, including small molecules, peptides, and natural products. Critical structural features, such as the presence of functional groups, stereochemistry, molecular weight and lipophilicity, are extensively analyzed in the context of their impact on the molecule’s pharmacokinetic and pharmacodynamic properties. Additionally, in some cases, the review assesse’s how molecular docking studies and computational methods predict these molecules’ binding affinities and interactions with their target enzymes or proteins in the TB pathogen. This review underscores the significance of understanding novel molecules’ structural features, offering valuable insights for future research directions in tuberculosis medication research and development.