Molecular Docking Study of Isoxazole Indole Derivatives (B2A2 Series) as Promising Selective Estrogen Receptor Modulators & Anticancer Drugs

Drug Res (Stuttg) DOI: 10.1055/a-1958-3823A series of 7 compounds with isoxazole – indole –
γ-resorcylic acid scaffold, segregated into B2 & A2 series,
wherein, B2 comprises Compounds: 13, 14, 15 & 16 and A2 comprises
Compounds: 10, 11 & 12, on the basis of the variable substituents at the
indole, resorcinol and isoxazole end of the scaffold as in Figure: 1, were
designed and docked with human estrogen receptor: 1ERRα. The Binding
affinity (BA) and the interacting amino acids compared with reference selective
estrogen receptor modulators (SERM’s) such as Raloxifene, Estradiol,
Bazedoxifene, Bisphenol, Genistein, Daidzein, Ormiloxifene, Tamoxifen,
6-hydroxy-naphthalen-2yl-benzo(D)-isoxazol-6-ol(1) using PyRx software and their
ADME properties predicted with SWISS ADME online tool. Significant similarities
and minor differences in the binding pattern between the key interacting
aminoacids such as Arg 394, Glu 353, Asp 351, Leu 346, Leu 525, Trp 383, Phe
404, Ala 350, Leu 387, Met 421 responsible for ER agonist/antagonist
affinity found in the binding cavity of a 1 Errα -Bazedoxifene/1
Errα -raloxifene/1 Errα -estradiol docked complex AND 1
Errα -isoxazole-indole- resorcinol docked complex indicate their
promising potential to serve as potent ER agonists in bone or ER antagonists
...

Source: Drug Research - October 27, 2022 Category: Drugs & Pharmacology Authors: Iyer, Jayashree Monikanta Khare, Aradhana Pandey, Jaya Yadav, Manish Tags: Original Article Source Type: research