Bioorganic & Medicinal Chemistry
Corrigendum
Corrigendum to ‘‘Integrated structure-based activity prediction
model of benzothiadiazines on various genotypes of HCV NS5b
polymerase (1a, 1b and 4) and its application in the discovery of new
derivatives’’ [Bioorg. Med. Chem. 20(7) (2012) 2455–2478]
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Mohamed A. H. Ismail , Dalal A. Abou El Ella, Khaled A. M. Abouzid, Amr H. Mahmoud
Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Ain Shams University, Cairo 11566, Egypt
1. In page 2455, we placed the citation for reference 13
(Barreca, Iraci et al. 2011) incorrectly so the paragraph was cor-
rected as shown below while highlighting the citation in italics.
Recently, several direct acting antiviral agents have been iden-
tified (DAAs). They are mainly directed towards specific proteins
involved in Hepatitis C replication like NS3-4A protease, NS3
helicase, NS5b and NS5a polymerase. Those agents are collectively
known as ‘specifically targeted antiviral therapy for HCV’
(STAT-C)3–5 and are object of intense research these days.6,7
Of specific concern in this study is the HCV-NS5b polymerase
enzyme. This enzyme has no mammalian counterpart and so it is
expected that inhibition of the enzyme will not cause target-
related side effects.8–11
2. In Section (1.1 HCV general information) in the Supple-
mentary data which refers to the aforementioned corrected
part of the introduction, the citation for the reference (Barreca,
Iraci et al. 2011) was not correctly placed. Therefore, the file of the
Supplementary data was revised and a corrected version of it is at-
tached where the following paragraphs were modified as
following:
ꢀ The caption of Figure S2 should be: different allosteric sites of
NS5b polymerase inhibitors and representative inhibitor for
each site. This figure was adapted from Barreca et al. using Accelrys
Discovery studio 3.5 and Pose view instead of pymol and
chemsketch.
Up to now, five allosteric binding sites of NS5B polymerase have
been identified: two thumb sites (thumb I and II) which are located
in the thumb domain and three palm sites (palm I, II and III) which
are closer to the active site in the palm domain.12 According to
these sites, we will refer to the inhibitors using conventions adopted
from Barreca et al.13: palm site I NNIs (PSI-NNIs), palm site II NNIs
(PSII NNIs),palm site III NNIs (PSIII-NNIs), thumb site I NNIs (TSI-
NNIs) and thumb site II NNIs (TSII-NNIs). Out of these different
allosteric sites and their corresponding inhibitors, we focused this
study on palm I site and in particular on benzothiadiazines as one
of the main palm I-NNI (non-nucleoside inhibitors) (see Figures S1
and S2 in the Supplementary data and see full account on the dif-
ferent allosteric sites in Section 1.1 HCV general information).
ꢀ The paragraph entitled Types of NS5b polymerase inhibitors
should be: The inhibitors can be classified into nucleoside and
non-nucleoside inhibitors. The latter can be categorized as
shown in the flowchart below. This categorization is adopted from
Barreca et al.
Supplementary data
Supplementary data associated with this article can be found, in
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0968-0896/$ - see front matter Ó 2013 Elsevier Ltd. All rights reserved.