ArticleAnti-cancer agents in medicinal chemistry2026
Gaussian-based 3D-QSAR and Pharmacophore Mapping Studies of Indole Derivatives as Aromatase Inhibitors.
Article in Anti-cancer agents in medicinal chemistry, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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Abstract
introductionAromatase inhibition is one of the most effective strategy for the treatment of ER+ breast cancer, which accounts for about 70% of breast cancer cases. Indole-based aromatase inhibitors have altered the dynamics of the search for anti-breast cancer drugs with efficacy in nanomolar concentrations. In the present study, we have integrated pharmacophore mapping with Gaussian-based 3D-QSAR analysis to map the essential pharmacophoric features of indole-based aromatase inhibitors, aiming to optimize lead molecules.
methodsPharmacophore mapping and Gaussian-based 3D-QSAR were integrated to identify the steric and electrostatic features essential for aromatase inhibitory activity.
resultsA Gaussian-based 3D-QSAR model with an r² value of 0.7621 and stability of 0.817 was generated to determine the nature of substitutions essential for optimal biological activity. Pharmacophore mapping results indicated that H-bond Donor (D), a Hydrophobic (H) feature, and three aromatic rings (R) are essential for potent inhibitory activity. DISCUSSION: In order to identify important structural characteristics of indole-based aromatase inhibitors, the current study successfully integrated pharmacophore mapping investigations with 3D-QSAR. The designed molecule S1 demonstrated activity comparable to letrozole, with a predicted pIC
conclusionThe designed compound S1 demonstrated a predicted IC
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