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In this study, quantum chemical calculations performed on brinzolamide (BZ), a sulfonamide derivative widely used as an antibacterial and antifungal drug, are presented. The molecular geometry optimizations of BZ were calculated by using both B3LYP functional and HF method with the 6-31G (d, p) basis set via Gaussian software. Since solvent phase behaviors are extremely important especially for drug molecules, calculations were renewed for BZ in ten different solvent environments. Universal solvation model SMD (Solvent Model based on Density) was utilized for solvent phase simulations. Mulliken and natural atomic charges, frontier molecular orbital (FMO) energies, quantum chemical descriptors were studied in detail according to solvent and method variation. In addition, the partition coefficient (logPow) value, which is an important parameter for the activity of the drug candidates, was theoretically estimated according to the relevant formula through the computed values for the water and 1-octanol phases for each methodology. The slightly lipophilic character of the BZ molecule was supported by the obtained values and the molecular lipophilicity potential map prepared by means of Molinspiration Galaxy 3D Structure Generator v2018.01 beta program. In the nonlinear optical (NLO) property analysis, dipole moment (μtot), mean polarizability (αtot), anisotropic polarizability (Δα), and mean first-order hyperpolarizability (βtot) values of BZ and the solvent effect on these values have been reported. Last, the interaction energies between donor and acceptor orbitals were calculated by the analysis of natural bond orbitals, and the obtained results were summarized. © 2022 Indian Chemical Society |
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