Figure 8. (a) Compound 14′b (pink) bound to SERT upon molecular docking having most of it in the allosteric site, superimposed with escitalopram (green) in the allosteric site and a bit of it extending into the central site through the extracellular gate. (b) Binding pose of compound 14b rendered as spheres depicting the complete blockade of the central site by virtue of its occupation of the allosteric site and extracellular gate

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Molecular Docking and In-Silico ADME Prediction of Substituted (E)-4-Styryl-7,8-dihydroquinazolin-5(6H)-ones and 5-((E)-Styryl)pyrimidine[4,5-d]pyrimidine-2,4(1H,3H)-diones as Potential SERT Inhibitors and Antidepressants

Oyesakin Y.M., George D.E., Fadare R.Y., Idris A.Y., Fadare O.A.

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