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<p>1,3,4-Oxadiazoles are heterocyclic scaffolds with significant therapeutic potential, owing to their bioisosteric resemblance to esters and peptides. This structural feature enables them to interact with diverse binding sites in biological systems. In this study a systematic computational methodology is employed for screening the drug-likeness, reactivity, and telomerase inhibitory potential of 24 derivatives of 1,3,4-oxadiazole. The approach integrates quantitative structure–activity relationship (QSAR) and quantitative structure–property relationship (QSPR) studies combined with mathematical modelling to identify compounds with optimal drug-likeness profiles. Binding ability of the best candidates are studied through molecular docking and quantum theory of atoms in molecules (QTAIM) analysis. Results reveal that compounds with electron-withdrawing substituents exhibited lower proton affinity (PA) values and lipophilicity and vice versa. QSPR analysis revealed strong linear correlations with molar refractivity and synthetic accessibility. Molecular docking revealed that compound tert-butyl (1-(5-(m-tolylamino)-1,3,4-oxadiazol-2-yl)ethyl)carbamate exhibited a good binding affinity of − 8.35&#xa0;kcal/mol with telomerase, a target for anticancer therapy, showing four drug-target interactions involving Lys-416, Lys-406, Leu-404, Gly-391 amino acids.</p>

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Combined QSAR/QSPR, cluster modelling and docking studies of 1,3,4 oxadiazoles as anticancer drugs

  • 期刊论文

  • 发表日期：

    2026年2月18日

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  • Gifta Evangeline Henry,
  • Srividhyadevi Chandrasekaran,
  • Chandrakumar Hariharan,
  • Micheal Arockiaraj,
  • Angeline Vedha Swaminathan

摘要

1,3,4-Oxadiazoles are heterocyclic scaffolds with significant therapeutic potential, owing to their bioisosteric resemblance to esters and peptides. This structural feature enables them to interact with diverse binding sites in biological systems. In this study a systematic computational methodology is employed for screening the drug-likeness, reactivity, and telomerase inhibitory potential of 24 derivatives of 1,3,4-oxadiazole. The approach integrates quantitative structure–activity relationship (QSAR) and quantitative structure–property relationship (QSPR) studies combined with mathematical modelling to identify compounds with optimal drug-likeness profiles. Binding ability of the best candidates are studied through molecular docking and quantum theory of atoms in molecules (QTAIM) analysis. Results reveal that compounds with electron-withdrawing substituents exhibited lower proton affinity (PA) values and lipophilicity and vice versa. QSPR analysis revealed strong linear correlations with molar refractivity and synthetic accessibility. Molecular docking revealed that compound tert-butyl (1-(5-(m-tolylamino)-1,3,4-oxadiazol-2-yl)ethyl)carbamate exhibited a good binding affinity of − 8.35 kcal/mol with telomerase, a target for anticancer therapy, showing four drug-target interactions involving Lys-416, Lys-406, Leu-404, Gly-391 amino acids.