MOLECULAR DOCKING STUDIES AND SYNTHESIS OF 3, 4 - DISUBSTITUTED TRIAZOLES AS Original Article MYCOBACTERIUM TUBERCULOSIS ENOYL -ACP REDUCTASE AND CYP -51 INHIBITORS
By: Dasan, Neethu
.
Contributor(s): Babu, G.
Description: 85-91p.Subject(s): PHARMACEUTICSOnline resources: Click here
In:
International journal of pharmacy and pharmaceutical scienceSummary: Objective:
To design, synthesize and
in vitro
antitubercular
, antifungal and antioxidant evaluation of some novel mercapto 1,
2, 4–triazole derivatives.
Method
s:
New
derivatives were designed by using various software like ACD Lab
chemsketch
, mol inspiration
and
autodock
. Designed molecules
are
obeying Lipinski’s rule of five and having highest binding score w
as
selected for the synthesis. The synthesized compounds were subjected to
TLC, melting point determination, FTIR,
1
H NMR,
13
Result
s:
A virtual screening was carried out through docking
designed compounds into the I
nhA and CYP
-51 binding site to predict if these
compounds have
an
analogous
binding mode o
f the
C NMR and
mass spectral analysis.
The newly synthesized compounds were investigated for
in
vitro
antitubercular evaluation by MABA me
thod, antifu
ngal evaluation by cup plate method and antioxidant evaluation by DPPH scavenging assay.
enoyl
ACP reductase (InhA) and CYP
-51
inhibitors.
Three der
ivatives (4a1, 4a2 and 4a3
) were
selected for the synthesis with the help of
in silico
modeling
. The selected derivatives were synthesized by a
conventional
method. All the
synthesized compounds showed
a characteristic
peak in FT
IR,
1
H
and
13
Conclusio
n:
The derivatives were synthesized adopting simple and laboratory friendly reaction conditions to give the target compounds in
quantitative yields. Newer derivatives possess good antitubercular, antifungal and antioxidant activity.
| Item type | Current location | Call number | Status | Date due | Barcode | Item holds |
|---|---|---|---|---|---|---|
Articles Abstract Database
|
School of Pharmacy Archieval Section | Not for loan | 2020941 |
Objective:
To design, synthesize and
in vitro
antitubercular
, antifungal and antioxidant evaluation of some novel mercapto 1,
2, 4–triazole derivatives.
Method
s:
New
derivatives were designed by using various software like ACD Lab
chemsketch
, mol inspiration
and
autodock
. Designed molecules
are
obeying Lipinski’s rule of five and having highest binding score w
as
selected for the synthesis. The synthesized compounds were subjected to
TLC, melting point determination, FTIR,
1
H NMR,
13
Result
s:
A virtual screening was carried out through docking
designed compounds into the I
nhA and CYP
-51 binding site to predict if these
compounds have
an
analogous
binding mode o
f the
C NMR and
mass spectral analysis.
The newly synthesized compounds were investigated for
in
vitro
antitubercular evaluation by MABA me
thod, antifu
ngal evaluation by cup plate method and antioxidant evaluation by DPPH scavenging assay.
enoyl
ACP reductase (InhA) and CYP
-51
inhibitors.
Three der
ivatives (4a1, 4a2 and 4a3
) were
selected for the synthesis with the help of
in silico
modeling
. The selected derivatives were synthesized by a
conventional
method. All the
synthesized compounds showed
a characteristic
peak in FT
IR,
1
H
and
13
Conclusio
n:
The derivatives were synthesized adopting simple and laboratory friendly reaction conditions to give the target compounds in
quantitative yields. Newer derivatives possess good antitubercular, antifungal and antioxidant activity.
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