3D QSAR AND DOCKING STUDY OF INDOLE DERIVATIVES AS SELECTIVE COX-2 INHIBITORS
By: Chavan, Rajashree
.
Contributor(s): More, Harinath.
Publisher: M P Innovare Academic Sciences Pvt Ltd 2019Edition: Vol.11(4).Description: 84-92p.Subject(s): PHARMACEUTICSOnline resources: Click here
In:
International journal of pharmacy and pharmaceutical scienceSummary: Objective
:
Non-steroidal anti-inflammatory agents (NSAIDs) con
tinue to be one of the most widely used groups of t
herapeutic agents. QSAR
(quantitative structure-activity relationship) appr
oach is a very useful and widespread technique for
drug design. 3D QSAR
facilitates evaluation of
three-dimensional molecular fields around molecules
and generates a relationship of these fields' valu
es with the activity.
Methods
:
3D QSAR study was performed on selected twenty-four
compounds from synthesized indole derivatives usin
g the stepwise variable
selection k-nearest neighbor (kNN) molecular field
analysis approach for indicating the contribution o
f the steric and electronic field for activity.
The docking study was performed to further confirm
the binding affinity of synthesized molecules (liga
nds) to COX-2 enzyme as well as to study
binding nature.
Results
:
Statistically significant model was generated using
VLife Molecular Design Suite 3.5 software with cro
ss-validated correlation coefficient q
2
of 0.9461 and high predictive correlation coefficie
nt (Pred_r
2
) of 0.8782 indicating that the model is robust. Th
e results of docking study suggest
that the synthesized compounds have a comparable bi
nding affinity with the COX-2 enzyme.
Conclusion
:
The present study may prove to be helpful in the de
velopment and optimization of existing indole deriv
atives as anti-inflammatory
agents with selective COX-2 inhibition.
| Item type | Current location | Call number | Status | Date due | Barcode | Item holds |
|---|---|---|---|---|---|---|
Articles Abstract Database
|
School of Pharmacy Archieval Section | Not for loan | 2020914 |
Objective
:
Non-steroidal anti-inflammatory agents (NSAIDs) con
tinue to be one of the most widely used groups of t
herapeutic agents. QSAR
(quantitative structure-activity relationship) appr
oach is a very useful and widespread technique for
drug design. 3D QSAR
facilitates evaluation of
three-dimensional molecular fields around molecules
and generates a relationship of these fields' valu
es with the activity.
Methods
:
3D QSAR study was performed on selected twenty-four
compounds from synthesized indole derivatives usin
g the stepwise variable
selection k-nearest neighbor (kNN) molecular field
analysis approach for indicating the contribution o
f the steric and electronic field for activity.
The docking study was performed to further confirm
the binding affinity of synthesized molecules (liga
nds) to COX-2 enzyme as well as to study
binding nature.
Results
:
Statistically significant model was generated using
VLife Molecular Design Suite 3.5 software with cro
ss-validated correlation coefficient q
2
of 0.9461 and high predictive correlation coefficie
nt (Pred_r
2
) of 0.8782 indicating that the model is robust. Th
e results of docking study suggest
that the synthesized compounds have a comparable bi
nding affinity with the COX-2 enzyme.
Conclusion
:
The present study may prove to be helpful in the de
velopment and optimization of existing indole deriv
atives as anti-inflammatory
agents with selective COX-2 inhibition.
Click on an image to view it in the image viewer
There are no comments for this item.