Investigation of Guanidine-Curcumin Complex based on Quantum Chemicals, Pharmacokinetics and Molecular Docking Simulation against Breast Cancer: A Theoretical Approach

Abstract

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.

Exploring the co‐activity of FDA approved drug gemcitabine and docetaxel for enhanced anti‐breast cancer activity: DFT, docking, molecular dynamics simulation and pharmacophore studies

“…The CCC bond angle was theoretically reported as 113.79° and experimentally as 112.8°. These reported parameters have been similar to the optimized structure of gemcitabine and docetaxel complex, that confirms that the structural features of GEDT were in the reported range [43].…”