Insights into solvent effects on molecular properties, physicochemical parameters, and NLO behavior of brinzolamide, a bioactive sulfonamide: A computational study
Küçük Resim Yok
Tarih
2022
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
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 Molins-piration Galaxy 3D Structure Generator v2018.01 beta program. In the nonlinear optical (NLO) property anal-ysis, dipole moment (mu tot), mean polarizability (alpha tot), anisotropic polarizability (Delta alpha), and mean first-order hyperpolarizability (beta tot) 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 or-bitals, and the obtained results were summarized.
Açıklama
Anahtar Kelimeler
Brinzolamide, DFT, Solvent effect, NBO, NLO
Kaynak
Journal of The Indian Chemical Society
WoS Q Değeri
Q4
Scopus Q Değeri
Q4
Cilt
99
Sayı
10
