In silico Studies of 2, 5-Disubstituted-1, 3, 4 �?¢�?�?��?�?? Oxadiazole Analogs as Anticancer Agents

Molecular modeling study was performed on Oxadiazole derivatives as anti-cancer targets. The oxadiazole derivatives having reported for anticancer molecules were subjected for fragmentation based QSAR to explore the relationship between the chemical, physical and biological properties. MLR and PLS using stepwise forward backward methods were used for model generation. The statistically significant and effective models were developed, in order to aid in further optimization and development of newer anticancer agents. Further, the compounds were subjected to molecular docking to understand the binding and interaction with the proteins at the active sites. The molecules were also screened for in silico toxicity to gather the safety measures.

Author(s): Zonunsiami, Rajasekaran S

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