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Molecular modeling of 5 [(amidobenzyl)oxy] nicotinamides as sirtuin 2 inhibitors using alignment - (in)dependent 3D-QSAR analysis and molecular docking
The group of 5 [(amidobenzyl)oxy] nicotinamides
(SIRT2) inhibitors. Despite structural similarity, representatives of this group of inhibitors
displayed versatile mechanisms of inhibition which hamper rational drug design. The aim of
this research was to form a 3D-QSAR (3D-Quantitative Structure-Activity Relationship)
model, define the pharmacophore of this subgroup of SIRT2 inhibitors, define the mode of
protein-ligand interactions and design new compounds with improved predicted activity and
pharmacokinetics. For the 3D-QSAR study, data set was generated using structures and
-conformations of compounds were
optimized, alignment-independent GRIND2 descriptors were calculated and 3D-QSAR PLS
models were generated using 70% of data set. To investigate bioactive conformations of
inhibitors, molecular docking was used. Molecular docking analysis identified two clusters of
predicted bioactive conformations which is in alignment with experimental observations. The
defined pharma...cophoric features were used to design novel inhibitors with improved predicted
potency and ADMET profiles.
TY - CONF
AU - Đoković, Nemanja
AU - Postolović, Ana
AU - Nikolić, Katarina
PY - 2021
UR - https://farfar.pharmacy.bg.ac.rs/handle/123456789/4857
AB - The group of 5 [(amidobenzyl)oxy] nicotinamides
(SIRT2) inhibitors. Despite structural similarity, representatives of this group of inhibitors
displayed versatile mechanisms of inhibition which hamper rational drug design. The aim of
this research was to form a 3D-QSAR (3D-Quantitative Structure-Activity Relationship)
model, define the pharmacophore of this subgroup of SIRT2 inhibitors, define the mode of
protein-ligand interactions and design new compounds with improved predicted activity and
pharmacokinetics. For the 3D-QSAR study, data set was generated using structures and
-conformations of compounds were
optimized, alignment-independent GRIND2 descriptors were calculated and 3D-QSAR PLS
models were generated using 70% of data set. To investigate bioactive conformations of
inhibitors, molecular docking was used. Molecular docking analysis identified two clusters of
predicted bioactive conformations which is in alignment with experimental observations. The
defined pharmacophoric features were used to design novel inhibitors with improved predicted
potency and ADMET profiles.
PB - Institute for Information Technologies, University of Kragujevac, Serbia
C3 - 1st International Conference on Chemo and BioInformatics ICCBIKG 2021 (BOOK OF PROCEEDINGS)
T1 - Molecular modeling of 5 [(amidobenzyl)oxy] nicotinamides as sirtuin 2 inhibitors using alignment - (in)dependent 3D-QSAR analysis and molecular docking
SP - 410
EP - 413
DO - 10.46793/ICCBI21.410DJ
ER -
@conference{
author = "Đoković, Nemanja and Postolović, Ana and Nikolić, Katarina",
year = "2021",
abstract = "The group of 5 [(amidobenzyl)oxy] nicotinamides
(SIRT2) inhibitors. Despite structural similarity, representatives of this group of inhibitors
displayed versatile mechanisms of inhibition which hamper rational drug design. The aim of
this research was to form a 3D-QSAR (3D-Quantitative Structure-Activity Relationship)
model, define the pharmacophore of this subgroup of SIRT2 inhibitors, define the mode of
protein-ligand interactions and design new compounds with improved predicted activity and
pharmacokinetics. For the 3D-QSAR study, data set was generated using structures and
-conformations of compounds were
optimized, alignment-independent GRIND2 descriptors were calculated and 3D-QSAR PLS
models were generated using 70% of data set. To investigate bioactive conformations of
inhibitors, molecular docking was used. Molecular docking analysis identified two clusters of
predicted bioactive conformations which is in alignment with experimental observations. The
defined pharmacophoric features were used to design novel inhibitors with improved predicted
potency and ADMET profiles.",
publisher = "Institute for Information Technologies, University of Kragujevac, Serbia",
journal = "1st International Conference on Chemo and BioInformatics ICCBIKG 2021 (BOOK OF PROCEEDINGS)",
title = "Molecular modeling of 5 [(amidobenzyl)oxy] nicotinamides as sirtuin 2 inhibitors using alignment - (in)dependent 3D-QSAR analysis and molecular docking",
pages = "410-413",
doi = "10.46793/ICCBI21.410DJ"
}
Đoković, N., Postolović, A.,& Nikolić, K.. (2021). Molecular modeling of 5 [(amidobenzyl)oxy] nicotinamides as sirtuin 2 inhibitors using alignment - (in)dependent 3D-QSAR analysis and molecular docking. in 1st International Conference on Chemo and BioInformatics ICCBIKG 2021 (BOOK OF PROCEEDINGS)
Institute for Information Technologies, University of Kragujevac, Serbia., 410-413.
https://doi.org/10.46793/ICCBI21.410DJ
Đoković N, Postolović A, Nikolić K. Molecular modeling of 5 [(amidobenzyl)oxy] nicotinamides as sirtuin 2 inhibitors using alignment - (in)dependent 3D-QSAR analysis and molecular docking. in 1st International Conference on Chemo and BioInformatics ICCBIKG 2021 (BOOK OF PROCEEDINGS). 2021;:410-413.
doi:10.46793/ICCBI21.410DJ .
Đoković, Nemanja, Postolović, Ana, Nikolić, Katarina, "Molecular modeling of 5 [(amidobenzyl)oxy] nicotinamides as sirtuin 2 inhibitors using alignment - (in)dependent 3D-QSAR analysis and molecular docking" in 1st International Conference on Chemo and BioInformatics ICCBIKG 2021 (BOOK OF PROCEEDINGS) (2021):410-413,
https://doi.org/10.46793/ICCBI21.410DJ . .
