Structure-Based Virtual Screening of Compound Library for Anti-Estrogen Breast Cancer Candidates

Xiao Yan Li; Xue Liu; Chao Feng Du; Hua Jun Luo; Wei Qiao Deng; Nian Yu Huang

doi:10.4028/www.scientific.net/AMR.884-885.531

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HomeAdvanced Materials ResearchAdvanced Materials Research Vols. 884-885Structure-Based Virtual Screening of Compound...

Structure-Based Virtual Screening of Compound Library for Anti-Estrogen Breast Cancer Candidates

Abstract:

We reported a structure-based virtual screening of acompound library derived from 3-acyl-5-hydroxybenzofurans to develop potentialdrugs for treating breast cancer. A library of 160,000 compounds was generatedand screened based on the G-score between ligands and receptor ERα. The topstructures were further analyzed to evaluate the receptor-ligand bindinginteractions. By comparing the binding characteristics and docking scoringvalues to the existing ERα analogues, we determined top 200 compounds aspotential drug candidates for breast cancer.

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Periodical:

Advanced Materials Research (Volumes 884-885)

Pages:

531-534

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.884-885.531

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Online since:

January 2014

Authors:

Xiao Yan Li, Xue Liu, Chao Feng Du, Hua Jun Luo, Wei Qiao Deng, Nian Yu Huang

Keywords:

3-acyl-5-hydroxybenzofuran, Breast Cancer, Estrogen Receptor α, Library Design, Virtual Screening

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