|
6.
Theoretical Study of New Bis-imidazole Derivatives to Ýdentify them
as
Mycobacterium Tuberculosis
14DM Inhibitors
Manoj Bali1*, Naresh Singh2, Rupinder Pal2
1Rayat
Institute of Engineering and Information Technology, Railmajra,
Distt. Nawanshahar-144533 Punjab, India.
2Rayat
Institute of Pharmacy, Railmajra, Distt. Nawanshahar- 144533 Punjab,
India.
Abstract:
This work describes a theoretical study of series
of Bis-imidazole derivatives of N-monosubstituted amides 1(a-u)
as possible inhibitor of the Cytochrome P450 14 α-sterol
demethylase inhibitors (14DM) by Molecular Docking method.
Compounds 3 and 4 were used to identify the active sites on
this enzyme and compared with Bis-imidazole derivatives of N-monosubstituted
amides. The analysis of Docking results show that compounds
1(a-u) could inhibit 14DM, due to the fact that they
act in the same region as reference compounds (3, 4). These
designed inhibitors make several interactions with the amino
acid residues that confirm the active sites of 14DM.
ΔG values for all compounds were in between –7.91 and –5.48. 14DM-1n
complex was found to be most stable. The Molinspiration on-line
cheminformatics service was used for calculation of important
molecular properties (ClogP, number of hydrogen bond donors and
acceptors).
KEYWORDS:
Bis-imidazole,
AutoDock, Antimycobactrium, Cytochrome P450 14 α-sterol
demethylase, Molinspiration.
<<< |
