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


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.

Keywords: 1, 3, 4-Oxadiazole, 2D-QSAR, anti-cancer agents, MATS5m, GATS5m, GATS8e, SP19, MAXDN

Journal Resources

Open Source


Abstracting and Indexing

Social Media