Theoretical Drug Design, Molecular Docking And ADME Study Of New 1,3,4-Oxadiazole Derivatives: Promising Anticancer Agents Against Both Breast And Lung Cancers

Abstract

Molecular docking simulation of seven (7) compounds of 2,5-Disubstituted-1,3,4-Oxadiazole was carried out so as to evaluate their theoretical binding affinities, targeting breast and lung cancers. The chemical structure of the molecules was accurately drawn using ChemDraw Professional 16.0 software. The designed compounds were checked for their selectivity towards ER and EGFR by using GOLD suite software. All the theoretically designed compounds exhibited excellent binding energies with the receptor active pocket and had promising activity with these proteins. Compound Y1 and Y2 shown the highest PLP Fitness values, with breast cancer protein ER , their values were (98.17, 98.15) respectively, and with lung cancer protein EGFR, their values were (98.88, 99.59)respectively. In-silico ADME and drug-likeness studies were performed by using the SwissADME server. The results showed that most of the compounds expected to be passively and highly absorbed from The GIT. Besides, all of the synthesized compounds satisfied the Rule of five (RO5).