Design, docking, and DFT investigations of 2,6-bis(3,4-dihydroxyphenyl)-3-phenethylpiperidin-4-one
Sign Up to like & getrecommendations! Published in 2021 at "Heliyon"
DOI: 10.1016/j.heliyon.2021.e06127
Abstract: In the present investigation, a totally of 673 newly designed 2,6-diphenyl piperidin-4-one derivatives are docked with 2B7N protein of Helicobacter pylori which causes peptic ulcer disease. The docking studies revealed that 2,6-bis(3,4-dihydroxyphenyl)-3-phenethylpiperidin-4-one (BDPO) is identified… read more here.
Keywords: docking dft; phenethylpiperidin one; bis dihydroxyphenyl; design docking ... See more keywords
Synthesis, molecular docking and DFT studies on biologically active 1,4-disubstituted-1,2,3-triazole-semicarbazone hybrid molecules
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DOI: 10.1039/c9nj00473d
Abstract: Biologically active semicarbazone-triazole hybrid molecules designed and synthesized from semicarbazone linked with a terminal alkyne and aromatic azidesviaCu(i)-catalyzed cycloaddition reaction. The synthesized compounds exhibited potent antibacterial activities against the tested bacterial strains. Computational results are… read more here.
Keywords: hybrid molecules; semicarbazone; molecular docking; biologically active ... See more keywords
Molecular docking, DFT and antimicrobial studies of Cu(II) complex as topoisomerase I inhibitor
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Biomolecular Structure and Dynamics"
DOI: 10.1080/07391102.2020.1743365
Abstract: Abstract Herein, we report the synthesis and single crystal X-ray structure of Cu(II)-picolinic acid complex, 1 as a potent topoisomerase I inhibitor. The complex 1 crystallized in the triclinic crystal system with space group P-1.… read more here.
Keywords: topoisomerase inhibitor; studies complex; docking dft; molecular docking ... See more keywords
Benzothiazole clubbed imidazolone derivatives: Synthesis, molecular docking, DFT studies, and antimicrobial studies.
Sign Up to like & getrecommendations! Published in 2022 at "Current computer-aided drug design"
DOI: 10.2174/1573409919666221121115556
Abstract: AIM - "This study is aimed for the synthesis of antimicrobial agents, molecular docking, and DFT studied of benzothiazole-imidazolone scaffolds" Background: Benzothiazole and imidazolone analogues are of interest due to their potential activity against microbial… read more here.
Keywords: molecular docking; antimicrobial activity; docking dft; clubbed imidazolone ... See more keywords