A computational study was performed by a research group from the Department of Chemistry on these compounds against three cancer-related proteins and one parasite target to determine their potential as anticancer and antiparasitic medicines. Various computational methods were utilized, including DFT calculations, molecular docking calculations, binding energy calculations, thermodynamic properties analysis, HOMO and LUMO investigation, drug-likeness analyses, ADMET property evaluation, and MD simulations. Compound 3 showed the highest binding affinity as an anticancer target, which suggests that it could be an effective therapeutic molecule. In comparison to the reference drugs, compound 3 also displayed strong effects on HER2 and FPPS cell lines, and all of the compounds satisfied numerous drug-likeness requirements.

Read the whole article: https://doi.org/10.1021/acsomega.3c01123