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Virtual screening to identify lead inhibitors for bacterial NAD synthetase (NADs).

ABSTRACT: Virtual screening was employed to identify new drug-like inhibitors of NAD synthetase (NADs) as antibacterial agents. Four databases of commercially available compounds were docked against three subsites of the NADs active site using FlexX in conjunction with CScore. Over 200 commercial compounds were purchased and evaluated in enzyme inhibition and antibacterial assays. 18 compounds inhibited NADs at or below 100 microM (7.6% hit rate), and two were selected for future SAR studies.

SUBMITTER: Moro WB

PROVIDER: S-EPMC2666046 | biostudies-literature | 2009 Apr

REPOSITORIES: biostudies-literature

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Virtual screening to identify lead inhibitors for bacterial NAD synthetase (NADs).

Moro Whitney Beysselance WB Yang Zhengrong Z Kane Tasha A TA Brouillette Christie G CG Brouillette Wayne J WJ

Bioorganic & medicinal chemistry letters 20090212 7

Virtual screening was employed to identify new drug-like inhibitors of NAD synthetase (NADs) as antibacterial agents. Four databases of commercially available compounds were docked against three subsites of the NADs active site using FlexX in conjunction with CScore. Over 200 commercial compounds were purchased and evaluated in enzyme inhibition and antibacterial assays. 18 compounds inhibited NADs at or below 100 microM (7.6% hit rate), and two were selected for future SAR studies. ...[more]

PMID: 19249205

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