Structure-based virtual screening for plant-based EBβ-selective ligands as potential preventative therapy against age-related neurodegenerative diseases

Liqin Zhao; Roberta D. Brinton

doi:10.1021/jm0490538

Structure-based virtual screening for plant-based EBβ-selective ligands as potential preventative therapy against age-related neurodegenerative diseases

Liqin Zhao
, Roberta D. Brinton

Research output: Contribution to journal › Article › peer-review

87 Scopus citations

Abstract

ERβ has been associated with estrogen-induced promotion of memory function and neuronal survival. Based on the optimized complex structure of human ERβ LBD bound with genistein, computer-aided structure-based virtual screening against a natural source chemical database was conducted to determine the occurrence of plant-based ERβ-selective ligands. Twelve representative hits derived from database screening were assessed for their binding profiles to both ERs, three of which displayed over 100-fold binding selectivity to ERβ over ERα.

Original language	English (US)
Pages (from-to)	3463-3466
Number of pages	4
Journal	Journal of Medicinal Chemistry
Volume	48
Issue number	10
DOIs	https://doi.org/10.1021/jm0490538
State	Published - May 19 2005
Externally published	Yes

ASJC Scopus subject areas

Molecular Medicine
Drug Discovery

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10.1021/jm0490538

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title = "Structure-based virtual screening for plant-based EBβ-selective ligands as potential preventative therapy against age-related neurodegenerative diseases",

abstract = "ERβ has been associated with estrogen-induced promotion of memory function and neuronal survival. Based on the optimized complex structure of human ERβ LBD bound with genistein, computer-aided structure-based virtual screening against a natural source chemical database was conducted to determine the occurrence of plant-based ERβ-selective ligands. Twelve representative hits derived from database screening were assessed for their binding profiles to both ERs, three of which displayed over 100-fold binding selectivity to ERβ over ERα.",

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AU - Brinton, Roberta D.

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N2 - ERβ has been associated with estrogen-induced promotion of memory function and neuronal survival. Based on the optimized complex structure of human ERβ LBD bound with genistein, computer-aided structure-based virtual screening against a natural source chemical database was conducted to determine the occurrence of plant-based ERβ-selective ligands. Twelve representative hits derived from database screening were assessed for their binding profiles to both ERs, three of which displayed over 100-fold binding selectivity to ERβ over ERα.

AB - ERβ has been associated with estrogen-induced promotion of memory function and neuronal survival. Based on the optimized complex structure of human ERβ LBD bound with genistein, computer-aided structure-based virtual screening against a natural source chemical database was conducted to determine the occurrence of plant-based ERβ-selective ligands. Twelve representative hits derived from database screening were assessed for their binding profiles to both ERs, three of which displayed over 100-fold binding selectivity to ERβ over ERα.

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Structure-based virtual screening for plant-based EBβ-selective ligands as potential preventative therapy against age-related neurodegenerative diseases

Abstract

ASJC Scopus subject areas

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