Identification of COMT and ErmC inhibitors by using a microplate assay in combination with library focusing by virtual screening

K Kreander; M Kurkela; A Siiskonen; P Vuorela; P Tammela

Identification of COMT and ErmC inhibitors by using a microplate assay in combination with library focusing by virtual screening

K Kreander, M Kurkela, A Siiskonen, P Vuorela, P Tammela

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7 Citations (Scopus)

Abstract

The paper describes a process of facilitated screening by using a combination of molecular modelling and a 96-well microplate assay for the identification of novel inhibitors of catechol-O-methyltransferase (COMT) and bacteria expressing ErmC. With the help of virtual screening the number of compounds processed in the in vitro screening assay was reduced from over 200 000 to 49. Out of the 49, two structurally very similar compounds were identified as confirmed hits with reasonable activity (IC50 values of 26 and 73 mu M) and thus as potential core structures for further drug design and development.

Original language	English
Pages (from-to)	247-248
Number of pages	2
Journal	PHARMAZIE
Volume	61
Issue number	3
Publication status	Published - Mar 2006
Externally published	Yes
Publication type	A1 Journal article-refereed

Keywords

CATECHOL-O-METHYLTRANSFERASE
RIBOSOMAL-RNA

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title = "Identification of COMT and ErmC inhibitors by using a microplate assay in combination with library focusing by virtual screening",

abstract = "The paper describes a process of facilitated screening by using a combination of molecular modelling and a 96-well microplate assay for the identification of novel inhibitors of catechol-O-methyltransferase (COMT) and bacteria expressing ErmC. With the help of virtual screening the number of compounds processed in the in vitro screening assay was reduced from over 200 000 to 49. Out of the 49, two structurally very similar compounds were identified as confirmed hits with reasonable activity (IC50 values of 26 and 73 mu M) and thus as potential core structures for further drug design and development.",

keywords = "CATECHOL-O-METHYLTRANSFERASE, RIBOSOMAL-RNA",

author = "K Kreander and M Kurkela and A Siiskonen and P Vuorela and P Tammela",

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language = "English",

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pages = "247--248",

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T1 - Identification of COMT and ErmC inhibitors by using a microplate assay in combination with library focusing by virtual screening

AU - Kreander, K

AU - Kurkela, M

AU - Siiskonen, A

AU - Vuorela, P

AU - Tammela, P

PY - 2006/3

Y1 - 2006/3

N2 - The paper describes a process of facilitated screening by using a combination of molecular modelling and a 96-well microplate assay for the identification of novel inhibitors of catechol-O-methyltransferase (COMT) and bacteria expressing ErmC. With the help of virtual screening the number of compounds processed in the in vitro screening assay was reduced from over 200 000 to 49. Out of the 49, two structurally very similar compounds were identified as confirmed hits with reasonable activity (IC50 values of 26 and 73 mu M) and thus as potential core structures for further drug design and development.

AB - The paper describes a process of facilitated screening by using a combination of molecular modelling and a 96-well microplate assay for the identification of novel inhibitors of catechol-O-methyltransferase (COMT) and bacteria expressing ErmC. With the help of virtual screening the number of compounds processed in the in vitro screening assay was reduced from over 200 000 to 49. Out of the 49, two structurally very similar compounds were identified as confirmed hits with reasonable activity (IC50 values of 26 and 73 mu M) and thus as potential core structures for further drug design and development.

KW - CATECHOL-O-METHYLTRANSFERASE

KW - RIBOSOMAL-RNA

M3 - Article

SN - 0031-7144

VL - 61

SP - 247

EP - 248

JO - PHARMAZIE

JF - PHARMAZIE

IS - 3

ER -

Identification of COMT and ErmC inhibitors by using a microplate assay in combination with library focusing by virtual screening

Abstract

Keywords

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