A B3LYP/DFT Study on the Structure Activity Relationship for Benzimidazole Derivatives in Water Solution

Basit Öğe Kaydı
dc.authorid0000-0001-8789-4905
dc.contributor.authorAl-Sawaff, Z. H.
dc.contributor.authorBasaran, M. A.
dc.contributor.authorKandemirli, F.
dc.date.accessioned2026-01-24T12:29:03Z
dc.date.available2026-01-24T12:29:03Z
dc.date.issued2022
dc.departmentAlanya Alaaddin Keykubat Üniversitesi
dc.description.abstractIn this article, a theoretical chemical study on 41 benzimidazole derivatives compounds used to treat osteoporosis was performed in water phase using density functional theory (DFT) based on the 6-311 basis set and B3LYP method as the level of theory to calculate energetic behavior and quantitative chemical descriptors such as energy gap between HOMO and LUMO, the total energy of different orbital transitions, chemical hardness, softness, electrophilicity index, and electronegativity. The results showed a noticeable difference between the compounds concerning chemical parameters due to substituting the active chemical molecules at the compounds' R-1, R-2, R-3, and R-4 sites. The results showed that compound no. 3 could be considered the most exciting compound due to its unique values obtained. On the other hand, it was found an appropriate relationship between the quantitative arithmetic variables and the IC50 values for each compound. Statistical analysis between the compounds under test and a quantitative descriptor of the ten traits were included to produce two different prediction models based on artificial neural networks due to negative and positive IC50 values after data pre-processing.
dc.identifier.doi10.1134/S1990793122040030
dc.identifier.endpage589
dc.identifier.issn1990-7931
dc.identifier.issn1990-7923
dc.identifier.issue4
dc.identifier.scopus2-s2.0-85138676725
dc.identifier.scopusqualityQ3
dc.identifier.startpage579
dc.identifier.urihttps://doi.org/10.1134/S1990793122040030
dc.identifier.urihttps://hdl.handle.net/20.500.12868/5105
dc.identifier.volume16
dc.identifier.wosWOS:000857354500003
dc.identifier.wosqualityQ4
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherMaik Nauka/Interperiodica/Springer
dc.relation.ispartofRussian Journal of Physical Chemistry B
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WoS_20260121
dc.subjectbenzimidazole derivatives
dc.subjectDFT study
dc.subjectB3LYP
dc.subjectquantum chemical calculations
dc.subjectstatistical analysis
dc.titleA B3LYP/DFT Study on the Structure Activity Relationship for Benzimidazole Derivatives in Water Solution
dc.typeArticle

Dosyalar

Koleksiyon

WoS İndeksli Yayınlar Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu