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Respiratory Medicine 2016
October 17-18, 2016
Volume 6, Issue 5(Suppl) J Pulm Respir Med
ISSN: 2161-105X JPRM, an open access journal
conferenceseries .com
October 17-18, 2016 Chicago, USA
Respiratory and Pulmonary Medicine
2nd International Conference on
Sushil Kumar Kashaw et al., J Pulm Respir Med 2016, 6:5(Suppl)
Development of in-silico QSAR models of 1,2,4 oxadiazole derivatives as potential apoptosis inducer
and anticancer agents
Sushil Kumar Kashaw1 and Arun K Iyer2
1Dr Harisingh Gour University, India
2Wayne State University, USA
The quest for the novel structural scaffolds to treat cancer is always at the heart of pharmaceutical industry. Novel caspase-3
activator 1,2,4-oxadiazole derivatives have for a long time enthused the curiosity of research workers. In order to explore
the potential caspapse-3-activators class of compounds for anti-cancer activity, we have carried out computational studies on
cell-lines DLD1 and T47. The studies involved 2D, 3D and group QSAR analysis which have been carried out to establish the
relationship between physicochemical descriptors and the biological activity. In addition, groupQSAR also helped to investigate
structure activity relationships based on molecular fragments of set of molecules. The regression analysis was done by partial
least square analysis (PLS) and kNN (k-nearest neighbor) method. The descriptors which were found to influence the activity
involve T_C_C_5, T_S_Cl_3, T_C_S_3 and Sdss count on cell line DLD1 and descriptors such as T_N_N_6, T_N_Cl_4,
T_C_S_3 and T_N_Br_7 influenced the activity on cell line T47. The studies were further extended to the pharmacophore
analysis which involves the identification of the basic pharmacophore and the key features essential for the activity. Based on
the survival scores, the best four featured pharmacophore hypothesis AAHR.9 was generated by PLS method which showed
that the presence of two acceptor group, one hydrophobic group and one aromatic ring is essential for anticancer activity. The
information provided by the present studies may be used to design novel potential compounds against cancer.
Biography
Sushil K Kashaw has completed his PhD in 2009 from Dr. Harisingh Gour University, (A Central University; ‘A’ Grade by UGC-NAAC), India. Currently, he has
joined the Department of Pharmaceutical Sciences, Wayne State University, Detroit under the mentorship of Dr. Arun K Iyer as Post-doctoral Fellow under the
visitor exchange program. To his credit, he has completed three research projects and two research projects are ongoing which are sponsored by State and Indian
Government. Currently, he is guiding four PhD scholars and 34 MPharm students. He has published 58 research papers in the journals of great repute along with
one book entitled “Text book of organic name reactions”.