Pharmacophore-based virtual screening, molecular docking, and molecular dynamics investigation for the identification of novel, marine aromatase inhibitors

Table 2 Candidate and reference drug names, docking binding energies, pharmacophore-fit scores, and chemical structures

Name	Binding energy (Kcal/mol)	Pharmacophore-Fit Score
Androstenedione (ASD)	−14	NA
Formestane	−13.1	NA
Letrozole	−7.1	66.82
Compound 27,987	−10.1	72.18
Compound 11,121	−10	71.81
Compound 7905	−8.6	76.18
Compound 7907	−8.6	76.19

The bioactive pose candidate was identified manually, like the structure-based pharmacophore model. This required hierarchical cluster analysis of poses generated over 100 iterations, calculation of RMSD between cluster representatives' azaheterocyclic rings and letrozole's, and measurement of the distance between the center and the heme group's Fe atom. Molecular docking cluster analysis data is in the supplementary material

ISSN: 2661-801X