Identification of novel falcipain-2 inhibitors as potential antimalarial agents through structure-based virtual screening

Honglin Li; Jin Huang; Lili Chen; Xiaofeng Liu; Tong Chen; Jin Zhu; Weiqiang Lu; Xu Shen; Jian Li; Rolf Hilgenfeld; Hualiang Jiang

doi:10.1021/jm801622x

Identification of novel falcipain-2 inhibitors as potential antimalarial agents through structure-based virtual screening

Honglin Li, Jin Huang, Lili Chen, Xiaofeng Liu, Tong Chen, Jin Zhu, Weiqiang Lu, Xu Shen, Jian Li^*, Rolf Hilgenfeld, Hualiang Jiang

^*Corresponding author for this work

Institute of Biochemistry

72 Citations (Scopus)

Abstract

The SPECS database was screened against falcipain-2 with two different docking methods to identify structurally diverse nonpeptidic inhibitors. Twenty-eight nonpeptidic molecules among 81 compounds tested were identified as potential inhibitors of falcipain-2. One of the inhibitors exhibited in vitro activity with an IC₅₀ value of 2.4 μM. Furthermore, the similarity analysis has demonstrated that it is feasible to find novel diverse falcipain-2 inhibitors with similar steric shape through virtual screening of large-scale chemical libraries.

Original language	English
Journal	Journal of Medicinal Chemistry
Volume	52
Issue number	15
Pages (from-to)	4936-4940
Number of pages	5
ISSN	0022-2623
DOIs	https://doi.org/10.1021/jm801622x
Publication status	Published - 13.08.2009

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This output contributes to the following UN Sustainable Development Goals (SDGs)

SDG 3 Good Health and Well-being

Research Areas and Centers

Academic Focus: Center for Infection and Inflammation Research (ZIEL)

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10.1021/jm801622x

Cite this

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title = "Identification of novel falcipain-2 inhibitors as potential antimalarial agents through structure-based virtual screening",

abstract = "The SPECS database was screened against falcipain-2 with two different docking methods to identify structurally diverse nonpeptidic inhibitors. Twenty-eight nonpeptidic molecules among 81 compounds tested were identified as potential inhibitors of falcipain-2. One of the inhibitors exhibited in vitro activity with an IC50 value of 2.4 μM. Furthermore, the similarity analysis has demonstrated that it is feasible to find novel diverse falcipain-2 inhibitors with similar steric shape through virtual screening of large-scale chemical libraries.",

author = "Honglin Li and Jin Huang and Lili Chen and Xiaofeng Liu and Tong Chen and Jin Zhu and Weiqiang Lu and Xu Shen and Jian Li and Rolf Hilgenfeld and Hualiang Jiang",

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doi = "10.1021/jm801622x",

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T1 - Identification of novel falcipain-2 inhibitors as potential antimalarial agents through structure-based virtual screening

AU - Li, Honglin

AU - Huang, Jin

AU - Chen, Lili

AU - Liu, Xiaofeng

AU - Chen, Tong

AU - Zhu, Jin

AU - Lu, Weiqiang

AU - Shen, Xu

AU - Li, Jian

AU - Hilgenfeld, Rolf

AU - Jiang, Hualiang

PY - 2009/8/13

Y1 - 2009/8/13

N2 - The SPECS database was screened against falcipain-2 with two different docking methods to identify structurally diverse nonpeptidic inhibitors. Twenty-eight nonpeptidic molecules among 81 compounds tested were identified as potential inhibitors of falcipain-2. One of the inhibitors exhibited in vitro activity with an IC50 value of 2.4 μM. Furthermore, the similarity analysis has demonstrated that it is feasible to find novel diverse falcipain-2 inhibitors with similar steric shape through virtual screening of large-scale chemical libraries.

AB - The SPECS database was screened against falcipain-2 with two different docking methods to identify structurally diverse nonpeptidic inhibitors. Twenty-eight nonpeptidic molecules among 81 compounds tested were identified as potential inhibitors of falcipain-2. One of the inhibitors exhibited in vitro activity with an IC50 value of 2.4 μM. Furthermore, the similarity analysis has demonstrated that it is feasible to find novel diverse falcipain-2 inhibitors with similar steric shape through virtual screening of large-scale chemical libraries.

UR - https://www.scopus.com/pages/publications/68549087091

U2 - 10.1021/jm801622x

DO - 10.1021/jm801622x

M3 - Journal articles

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SN - 0022-2623

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JO - Journal of Medicinal Chemistry

JF - Journal of Medicinal Chemistry

IS - 15

ER -

Identification of novel falcipain-2 inhibitors as potential antimalarial agents through structure-based virtual screening

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