2026-10-19T01:36:02Zhttps://ebyu-rdlopen.rawdatalibrary.net/oai/request

oai:ebyu-rdlopen.rawdatalibrary.net:ebyu/122672026-10-18T20:33:46Zopenairedrivercom_ebyu_10000col_ebyu_10001

Molecular docking studies and structural&electronic analysis of gefarnateÇağlar Yavuz, SevtapADMETDFTGefarnateMolecular dockingacetylsalicylic acidcelecoxibcyclooxygenase 2 inhibitorcytochrome P450 1A2 inhibitorcytochrome P450 2C19 inhibitorcytochrome P450 2C9 inhibitorcytochrome P450 2D6 inhibitordiclofenacdiflunisaletodolacetoricoxibfenoprofen calciumibuprofenindometacinketoprofenlumiracoxibmagnesium salicylatemefenamic acidnaproxenphosphotransferasepiroxicampyrazolonesalsalatevasculotropin receptor 2ArticlecalculationThis study focused on the structural/electronic features of an anti-ulcer agent, gefarnate. The molecular geometry of the compound was calculated using Gaussian 09 W software and the structure was optimized using the DFT/B3LYP method with the 6–31++G(d,p) basis set ground state. Also, in silico studies like molecular docking studies and ADME/T estimation were carried out using web-based tools and software. The protein used in these calculations is the crystal structure of the 3U6J, VEGFR2 kinase domain in complex with a pyrazolone inhibitor. The binding energy for the gefarnate molecule-VEGFR2 kinase complex has been computed as −8.6 kcal/mol. The compound showed no toxicity properties including cytotoxic, mutagenic, carcinogenic, or immunogenic. © 2023 Indian Chemical SocietyElsevier B.V.2023Articlehttps://rdlopen.rawdatalibrary.net/r/ebyu/12267https://doi.org/10.1016/j.jics.2023.1009710019-4522enJournal of the Indian Chemical Societyinfo:eu-repo/semantics/openAccessinfo:eu-repo/semantics/articlehttps://ebyu-rdlopen.rawdatalibrary.net/tr/items/ebyu/12267