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Benzimidazole-based derivatives as privileged scaffold developed for the treatment of the RSV infection: a computational study exploring the potency and cytotoxicity profiles.

Abstract Respiratory syncytial virus (RSV) has been identified as a main cause of hospitalisation in infants and children. To date, the current therapeutic arsenal is limited to ribavirin and palivizumab with variable efficacy. In this work, starting from a number of in-house series of previously described anti-RSV agents based on the benzimidazole scaffold, with the aim at gaining a better understanding of the related chemical features involved in potency and safety profiles, we applied a computational study including two focussed comparative molecular fields analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA). The results allowed us to derive useful suggestions for the design of derivatives and also to set up statistical models predicting the potency and selectivity index (SI = CC50/EC50) of any new analogue prior to synthesis. Accordingly, here, we discuss preliminary results obtained through the applied exhaustive QSAR analyses, leading to design and synthesise more effective anti-RSV agents.
PMID
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Authors

Mayor MeshTerms
Keywords

3D-QSAR

Benzimidazoles

CoMFA

CoMSIA

respiratory syncytial virus

Journal Title journal of enzyme inhibition and medicinal chemistry
Publication Year Start




PMID- 28276287
OWN - NLM
STAT- MEDLINE
DA  - 20170309
DCOM- 20170317
LR  - 20170317
IS  - 1475-6374 (Electronic)
IS  - 1475-6366 (Linking)
VI  - 32
IP  - 1
DP  - 2017 Dec
TI  - Benzimidazole-based derivatives as privileged scaffold developed for the
      treatment of the RSV infection: a computational study exploring the potency and
      cytotoxicity profiles.
PG  - 375-402
LID - 10.1080/14756366.2016.1256881 [doi]
AB  - Respiratory syncytial virus (RSV) has been identified as a main cause of
      hospitalisation in infants and children. To date, the current therapeutic arsenal
      is limited to ribavirin and palivizumab with variable efficacy. In this work,
      starting from a number of in-house series of previously described anti-RSV agents
      based on the benzimidazole scaffold, with the aim at gaining a better
      understanding of the related chemical features involved in potency and safety
      profiles, we applied a computational study including two focussed comparative
      molecular fields analysis (CoMFA) and comparative molecular similarity indices
      analysis (CoMSIA). The results allowed us to derive useful suggestions for the
      design of derivatives and also to set up statistical models predicting the
      potency and selectivity index (SI = CC50/EC50) of any new analogue prior to
      synthesis. Accordingly, here, we discuss preliminary results obtained through the
      applied exhaustive QSAR analyses, leading to design and synthesise more effective
      anti-RSV agents.
FAU - Cichero, Elena
AU  - Cichero E
AD  - a Department of Pharmacy , University of Genoa , Genoa , Italy.
FAU - Tonelli, Michele
AU  - Tonelli M
AD  - a Department of Pharmacy , University of Genoa , Genoa , Italy.
FAU - Novelli, Federica
AU  - Novelli F
AD  - a Department of Pharmacy , University of Genoa , Genoa , Italy.
FAU - Tasso, Bruno
AU  - Tasso B
AD  - a Department of Pharmacy , University of Genoa , Genoa , Italy.
FAU - Delogu, Ilenia
AU  - Delogu I
AD  - b Department of Biomedical Sciences , University of Cagliari, Cittadella
      Universitaria , Monserrato , CA , Italy.
FAU - Loddo, Roberta
AU  - Loddo R
AD  - b Department of Biomedical Sciences , University of Cagliari, Cittadella
      Universitaria , Monserrato , CA , Italy.
FAU - Bruno, Olga
AU  - Bruno O
AD  - a Department of Pharmacy , University of Genoa , Genoa , Italy.
FAU - Fossa, Paola
AU  - Fossa P
AD  - a Department of Pharmacy , University of Genoa , Genoa , Italy.
LA  - eng
PT  - Journal Article
PL  - England
TA  - J Enzyme Inhib Med Chem
JT  - Journal of enzyme inhibition and medicinal chemistry
JID - 101150203
RN  - 0 (Antiviral Agents)
RN  - 0 (Benzimidazoles)
RN  - E24GX49LD8 (benzimidazole)
SB  - IM
MH  - Animals
MH  - Antiviral Agents/chemical synthesis/chemistry/*pharmacology
MH  - Benzimidazoles/chemical synthesis/chemistry/*pharmacology
MH  - Cell Line
MH  - Cercopithecus aethiops
MH  - Dose-Response Relationship, Drug
MH  - Humans
MH  - Microbial Sensitivity Tests
MH  - Models, Molecular
MH  - Molecular Structure
MH  - Quantitative Structure-Activity Relationship
MH  - Respiratory Syncytial Viruses/*drug effects
MH  - Respirovirus Infections/*drug therapy
MH  - Vero Cells
OTO - NOTNLM
OT  - 3D-QSAR
OT  - Benzimidazoles
OT  - CoMFA
OT  - CoMSIA
OT  - respiratory syncytial virus
EDAT- 2017/03/10 06:00
MHDA- 2017/03/18 06:00
CRDT- 2017/03/10 06:00
AID - 10.1080/14756366.2016.1256881 [doi]
PST - ppublish
SO  - J Enzyme Inhib Med Chem. 2017 Dec;32(1):375-402. doi:
      10.1080/14756366.2016.1256881.

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