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
Sign Up to like & getrecommendations! Published in 2019 at "New Journal of Chemistry"
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
Synthesis molecular docking and DFT studies on novel indazole derivatives
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DOI: 10.1039/d4ra02151g
Abstract: The amide bond is an important functional group used in various fields of chemistry, including organic synthesis, drug discovery, polymers, and biology. Although normal amides are planar, and the amide has an N–C(O) bond, herein,… read more here.
Keywords: indazole derivatives; molecular docking; dft studies; synthesis molecular ... 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