The breast cancer is the foremost reason for cancer death rates and incidence globally in women.
Combinatorial therapy is a significant practice in the cancer treatment process. The combination of
two molecules appears efficient and inhibits a variety of cancer-causing mechanisms. In present
investigation, combination of guanidine and curcumin was employed as a synergistic drug against the
breast cancer. Firstly, the combined structure of guanidine-curcumin was built and the structure was
optimized through density functional computation in B3LYP/6-311++G (d,p) level. The electronic
spectrum observed in CAM-B3LYP with same basis set and the transition observed was π→π*. The
chemical reactivity and structural stability of guanidine-curcumin was evaluated through molecular
orbitals and molecular electrostatic potential. The energy gap calculated for the complex structure was
3.45963 eV, which confirms the better reactivity of the complex. The atomic charges of each atom
associated with the complex was assessed through Mulliken charge distribution. Further, the breast
cancer inhibitory potential of guanidine-curcumin complex was evaluated through in silico molecular
docking studies. The docking simulation showed that the complex structure has good binding ability
against target breast tumor proteins when compared with standard drug. The physico-chemical,
absorption, metabolism, distribution, excretion and toxicity characteristics of complex structure
exhibited the drug-likeness properties and showed its safety feature. These, in silico findings will be
beneficial for further in vitro and in vivo studies against breast cancer.