Combinatorial Effect of Syringic Acid-Pyrazinamide Adduct against Luminal Type Breast Cancer Investigated through DFT, Drug-Likeness, and Molecular Docking Simulation

Luminal type breast cancer is a type of breast cancer that has a favorable prognosis in comparison to other forms. In accordance with the proliferation index, luminal-type breast malignancy is divided as luminal A and B types. The combination of two molecules will be a more effective strategy for the treatment of breast cancer. In this study, the structural and different spectroscopic parameters for the 4-hydroxy3, 5-dimethoxybenzoic acid-pyrazine 2-carboxamide cocrystal were calculated using quantum mechanics employing the B3LYP/6-311++G (d,p) approach. With the use of XRD data, the optimized geometrical parameters were compared. The HOMO-LUMO, molecule electrostatic potential surfaces, and vibrational investigations of the cocrystal are all computed. The possibility of charge transmission inside the particle is demonstrated by the minimal HOMO-LUMO energy gap. The existence of intermolecular OH horizontal ellipsis O hydrogen bonds, which are brought about by the interface of the oxygen lone pair with the anti-bonding orbital, was demonstrated by NBO examination. The drug-likeness possessions exhibited the safety profile of the 4-hydroxy-3,5-dimethoxybenzoic acid-pyrazine-2-carboxamide adduct. The results of molecular docking indicate that the cocrystal of 4-hydroxy3, 5-dimethoxybenzoic acid and pyrazine 2-carboxamide revealed better binding ability against luminal type breast cancer proteins with docking values of -8.3, -7.6, and -8.7 kcal/mol.