Insights into solvent effects on molecular properties, physicochemical parameters, and NLO behavior of brinzolamide, a bioactive sulfonamide: A computational study

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dc.contributor.authorSerin, Suemeyya
dc.contributor.authorKaya, Guelsen
dc.contributor.authorUtku, Tugba
dc.date.accessioned2024-08-04T20:52:19Z
dc.date.available2024-08-04T20:52:19Z
dc.date.issued2022
dc.departmentİnönü Üniversitesien_US
dc.description.abstractIn 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.en_US
dc.identifier.doi10.1016/j.jics.2022.100738
dc.identifier.issn0019-4522
dc.identifier.issue10en_US
dc.identifier.scopus2-s2.0-85138170243en_US
dc.identifier.scopusqualityQ4en_US
dc.identifier.urihttps://doi.org/10.1016/j.jics.2022.100738
dc.identifier.urihttps://hdl.handle.net/11616/100893
dc.identifier.volume99en_US
dc.identifier.wosWOS:000869026300002en_US
dc.identifier.wosqualityQ4en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.relation.ispartofJournal of The Indian Chemical Societyen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectBrinzolamideen_US
dc.subjectDFTen_US
dc.subjectSolvent effecten_US
dc.subjectNBOen_US
dc.subjectNLOen_US
dc.titleInsights into solvent effects on molecular properties, physicochemical parameters, and NLO behavior of brinzolamide, a bioactive sulfonamide: A computational studyen_US
dc.typeArticleen_US

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