2D QSAR Study of 1, 3, 4 – Oxdiazole
Possessing
Benzimidazole
Moiety as Potential Anticancer Agents
Ujjwal Sahoo1*,A.K.Seth2
, R. Balaraman2
1
Dr. B C Roy college of Pharmacy and Allied Health Sciences, Durgapur-713206
West Bengal, India
2
Department of Pharmacy, Sumandeep Vidyapeeth, Vadodara-391760 Gujarat,
India
Correspondence:
sahoo.devurb@gmail.com
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ABSTRACT
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Recently Oxadiazole derivatives, such as 1, 3,
4-Oxadiazoles have been discovered as novel anti-cancer
agents. Quantitative Structure Activity Relationship
studies have been conducted on a series (33 compounds)
of 1, 3, 4-Oxadiazoles with selective anti-cancer
activity using ChemOffice v.8.0 software. The best
prediction has been obtained for anti-cancer activity
(R2=
0.941, Q2=
0.986). The equation emphasized the importance of
(MATS5m) Moran Autocorrelation (By Atomic Masses),
(GATS5m) Gaery Autocorrelation (By Atomic Masses),
(GATS8e) Gaery Autocorrelation (By Atomic Sanderson
Electro-negativities), (SP19) Shape Profile (Randic
Molecular Profile), (MAXDN) Maximal Electrotopological
Negative Variation and (Km) K Global Shape Index (By
Atomic Masses) parameters on biological activity. The
equation is validated by test set (8 compounds). The
information obtained from this 2D- QSAR may be utilized
in the design of more potent 1, 3, 4-Oxadiazole analogs
and anti-cancer agents.
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Keywords:
1, 3, 4-Oxadiazole, 2D-QSAR, anti-cancer agents, MATS5m,
GATS5m, GATS8e, SP19, MAXDN
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