Discovery of novel thiazole derivatives as anti‐breast cancer agents (MCF‐7) and validation of homologous effects on SARS‐CoV‐2 virus using in silico approaches

Abstract

AbstractThe development of new drugs with activity against breast cancer (MCF‐7) and SARS‐CoV‐2 based on new thiazole derivatives is still of great interest to many scientists. In silico models have been successfully used to orient the design of novel substances, predict IC50 activity, and screen 12 newly designed derivatives of TAZD. The predictive quality of the QSAR models are shown in the statistical values R2train = 0.945, Q2LOO = 0.919, and SE = 8.40 for QSARMLR, and the statistical values R2 = 0.984, Q2test = 0.985, and Q2CV = 0.996 for the QSARANN I(8)‐HL(10)‐O(1) models. The PPI interaction network pharmacological model was used to screen and evaluate the specific effects of TAZDs on target proteins for breast cancer and SARS‐CoV‐2. The obtained TAZD derivatives were consistent in drug‐likeness according to the Lipinski principle. The compound TAZD8 has good inhibitory potential for the 1R42‐PDB protein of breast cancer cells MCF‐7 and the SARS‐CoV‐2 virus. The compound TAZD8 has the ability to strongly bind to the middle region of two proteins, ACE2‐PDB and 6LU7‐PDB. Therefore, thiazole‐based TAZD8 was found to be a derivative with good potential inhibitory activity against Mpro SARS‐CoV‐2 and the 1R42‐PDB protein for breast cancer MCF‐7.