Molecuar docking study of six pyrimidine derivatives as egfr (epidermal growth factor receptor) and CA IX (carbonic anhydrase IX) inhibitor
By: Sharma, Shikha
.
Contributor(s): Shukla, V. J.
Publisher: M P Innovare Academic Sciences Pvt Ltd 2019Edition: Vol. 2(3).Description: 66-71p.Subject(s): PHARMACEUTICSOnline resources: Click here
In:
International journal of pharmacy and pharmaceutical scienceSummary: Objective:
The
present study was carried out
to discover
whether
these pyrimidine
derivatives
have the potential to be used as
epidermal growth
factor receptor
(EGFR
) and
carbonic anhydrase (
CA
) IX
inhibitors
through
structure
-based
in silico
study.
Method
s:
Docking was performed on 6 pyrimidine analog
s;
cetuximab
and curcumin were taken as refere
nce drug. The s
tructure of the target
protein retrieved from
the RCSB Protein databank and the p
rotein
-ligand docking was
performed using
Pyrx
AutoDock wizard with MGL tools 1.5.6
by using
Lamarckian
algorithm.
Result
s:
All the compounds
have
shown
lower binding energy and inhibition constant (Ki) value than reference drug cetuximab and curcumin. Out
of the 6 inhibitors analyzed
vkh
has shown minimum binding
energy
against the
target
protein EGFR and
CA
IX respectively
. Smaller Ki
value shows
stronger interaction. The scoring value of
the
interaction of
vkh
i. e
-10.74
and
-9.93 K
cal/mol and
Ki 13.17
ɳ
M
and
53.04
ɳ
M against the target
protein EGFR
and
CA IX
respectively
while the reference drug c
etuximab
has
shown
binding
energy
-6.09
Kcal/mol
with
Ki value 34.44 μ
M
and
curcumin
has
shown binding energy
-6.02
kcal/mol with Ki value 38.60
μM.
| Item type | Current location | Call number | Status | Date due | Barcode | Item holds |
|---|---|---|---|---|---|---|
Articles Abstract Database
|
School of Pharmacy Archieval Section | Not for loan | 2018562 |
Objective:
The
present study was carried out
to discover
whether
these pyrimidine
derivatives
have the potential to be used as
epidermal growth
factor receptor
(EGFR
) and
carbonic anhydrase (
CA
) IX
inhibitors
through
structure
-based
in silico
study.
Method
s:
Docking was performed on 6 pyrimidine analog
s;
cetuximab
and curcumin were taken as refere
nce drug. The s
tructure of the target
protein retrieved from
the RCSB Protein databank and the p
rotein
-ligand docking was
performed using
Pyrx
AutoDock wizard with MGL tools 1.5.6
by using
Lamarckian
algorithm.
Result
s:
All the compounds
have
shown
lower binding energy and inhibition constant (Ki) value than reference drug cetuximab and curcumin. Out
of the 6 inhibitors analyzed
vkh
has shown minimum binding
energy
against the
target
protein EGFR and
CA
IX respectively
. Smaller Ki
value shows
stronger interaction. The scoring value of
the
interaction of
vkh
i. e
-10.74
and
-9.93 K
cal/mol and
Ki 13.17
ɳ
M
and
53.04
ɳ
M against the target
protein EGFR
and
CA IX
respectively
while the reference drug c
etuximab
has
shown
binding
energy
-6.09
Kcal/mol
with
Ki value 34.44 μ
M
and
curcumin
has
shown binding energy
-6.02
kcal/mol with Ki value 38.60
μM.
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