Sulfaquinoxaline-derived Schiff bases: Synthesis, characterization, biological profiling, and computational modeling

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dc.contributor.authorWajid, Muhammad
dc.contributor.authorUzair, Muhammad
dc.contributor.authorMuhammad, Gulzar
dc.contributor.authorShafiq, Zahid
dc.contributor.authorSiddique, Farhan
dc.contributor.authorKaya, Savas
dc.contributor.authorAhmad, Sajjad
dc.date.accessioned2024-10-26T17:51:39Z
dc.date.available2024-10-26T17:51:39Z
dc.date.issued2025
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractHere, six sulfaquinoxaline Schiff bases were synthesized, and various analytical techniques such as FTIR, 1HNMR, and 13CNMR were employed for the characterization. Additionally, in-vitro biological studies were performed, including antibacterial, antifungal, antioxidant, antidiabetic, and anti-inflammatory activities. Computational tools such as molecular docking, DFT, and MD simulations were applied to explore the binding interactions, molecular structure, and chemical reactivity of sulfaquinoxaline SBs. Lastly, in-silico ADMET studies were performed to investigate drug-likeness properties, toxicity, and metabolism of the synthesized SBs. The prepared SBs demonstrated strong antibacterial activity against S. agalactiae and E. coli better than the standard drug, sulfaquinoxaline. The SBs possessed non-significant antioxidant (DPPH assay) and antidiabetic activities (?-amylase and ?-glucosidase). All the derivatives depicted moderate anti-inflammatory activity except 6e (IC50 131.95 µg/mL) which presented comparable activity to the standard drug, diclofenac sodium (IC50 127.27 µg/mL). Computational analyses supported the experimental results, especially for compounds 5e and 6e confirming the robust binding affinities and enduring interactions of SBs with the protein target. In-silico drug-likeness analysis and ADMET prediction demonstrated that SBs were drug-like and had a satisfactory ADMET profile. © 2024 Elsevier B.V.
dc.identifier.doi10.1016/j.molstruc.2024.140231
dc.identifier.issn0022-2860
dc.identifier.scopus2-s2.0-85205726861
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2024.140231
dc.identifier.urihttps://hdl.handle.net/20.500.12418/26367
dc.identifier.volume1321
dc.identifier.wosWOS:001335294400001
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier B.V.
dc.relation.ispartofJournal of Molecular Structure
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectADMET; Computational chemistry; Molecular docking; Molecular dynamics; Schiff bases; Sulfaquinoxaline
dc.titleSulfaquinoxaline-derived Schiff bases: Synthesis, characterization, biological profiling, and computational modeling
dc.typeArticle

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