Two neoteric pyrazole compounds as potential anti-cancer agents: synthesis, electronic structure, physico-chemical properties and docking analysis
Abstract The pyrazole derivatives,(E)-4-(2-(3-chlorophenyl) hydrazono)-5-methyl-2, 4-
dihydro-3H-pyrazol-3-one (CPHMP) and 4-(2-(2, 4, 5-trichlorophenyl) hydrazinyl)-2, 4 …
dihydro-3H-pyrazol-3-one (CPHMP) and 4-(2-(2, 4, 5-trichlorophenyl) hydrazinyl)-2, 4 …
Synthesis and spectroscopic study of two new pyrazole derivatives with detailed computational evaluation of their reactivity and pharmaceutical potential
The synthesis of two pyrazole derivatives, 4-[2-(3-Chloro-2-methylphenyl) hydrazinylidene]-
5-methyl-2, 4-dihydro-3 H-pyrazol-3-one (CPMHP-I) and 4-[2-(3-Chloro-4-fluorophenyl) …
5-methyl-2, 4-dihydro-3 H-pyrazol-3-one (CPMHP-I) and 4-[2-(3-Chloro-4-fluorophenyl) …
Architectural view of flexible aliphatic–OH group coordinated hemi-directed Pb (II)-Salen coordination polymer: synthesis, crystal structure, spectroscopic insights …
We serendipitously designed one novel 1D hetero-binuclear Zn (II)-Pb (II) coordination
polymer, namely [(Zn)(Pb)(L)(η1–NCS)(η1–SCN)] n (1) from Salen ligand (H3L) in the …
polymer, namely [(Zn)(Pb)(L)(η1–NCS)(η1–SCN)] n (1) from Salen ligand (H3L) in the …
Modeling the conformational preference, spectroscopic properties, UV light harvesting efficiency, biological receptor inhibitory ability and other physico-chemical …
JS Al-Otaibi, AH Almuqrin, YS Mary… - Journal of Molecular …, 2020 - Elsevier
Abstract Five imidazole derivatives, 1-boc-imidazole (B1), 1-(trifluoroacetyl) imidazole (B2),
1-(2-hydroxyethyl) imidazole (B3), 1-(aminopropyl) imidazole (B4) and 1-ethylimidazole (B5) …
1-(2-hydroxyethyl) imidazole (B3), 1-(aminopropyl) imidazole (B4) and 1-ethylimidazole (B5) …
Investigation of the reactivity properties of a thiourea derivative with anticancer activity by DFT and MD simulations
YS Mary, YS Mary, A Bielenica, S Armaković… - Journal of Molecular …, 2021 - Springer
Abstract Spectroscopic analysis of 1-(2-fluorophenyl)-3-[3-(trifluoromethyl) phenyl] thiourea
(FPTT) is reported. Experimental and theoretical analyses of FPTT, with molecular dynamics …
(FPTT) is reported. Experimental and theoretical analyses of FPTT, with molecular dynamics …
Spectroscopic investigations, concentration dependent SERS, and molecular docking studies of a benzoic acid derivative
MC Gamberini, YS Mary, YS Mary, M Krátký… - … Acta Part A: Molecular …, 2021 - Elsevier
Spectroscopic analysis, density functional theory (DFT) studies and surface enhanced
Raman scattering of 4-((3-bromo-5-chloro-2-hydroxybenzylidene) amino) benzoic acid …
Raman scattering of 4-((3-bromo-5-chloro-2-hydroxybenzylidene) amino) benzoic acid …
Spectroscopic studies and thermal decomposition for (bis-((E)-2-(4-ethylphenylimino)-1,2-diphenylethanone) Schiff base and its Co(II), Ni(II), Cu(II), Zn(II) and Cd(II) …
SM Emam, SA AbouEl-Enein, EM Emara - Journal of Thermal Analysis and …, 2017 - Springer
A new Schiff base (bis-((E)-2-(4-ethylphenylimino)-1, 2-diphenylethanone) containing four
active coordination centers (ONNO) and its metal complexes have been synthesized and …
active coordination centers (ONNO) and its metal complexes have been synthesized and …
Conformational analysis and DFT investigations of two triazole derivatives and its halogenated substitution by using spectroscopy, AIM and molecular docking
VS Kumar, YS Mary, YS Mary, G Serdaroğlu… - Chemical Data …, 2021 - Elsevier
[(E)-(4-Hydroxybenzylidene) amino]-3-(4-chlorobenzyl)-1H-1, 2, 4-triazole-5 (4H)-thione
(HTH) and 4-[(E)-(4-Hydroxybenzylidene) amino]-3-(2-chlorobenzyl)-1H-1, 2, 4-triazole-5 …
(HTH) and 4-[(E)-(4-Hydroxybenzylidene) amino]-3-(2-chlorobenzyl)-1H-1, 2, 4-triazole-5 …
Single crystal XRD, DFT investigations and molecular docking study of 2-((1, 5-dimethyl-3-oxo-2-phenyl-2, 3-dihydro-1H-pyrazol-4-yl) amino) naphthalene-1, 4-dione …
Abstract A derivative of naphthaquinone, 2-((1, 5-dimethyl-3-oxo-2-phenyl-2, 3-dihydro-1H-
pyrazol-4-yl) amino) naphthalene-1, 4-dione (DPDHN) was synthesized from lawsone by …
pyrazol-4-yl) amino) naphthalene-1, 4-dione (DPDHN) was synthesized from lawsone by …
Concentration dependent SERS, DFT and molecular docking studies of a ureido derivative with antitubercular properties
YS Mary, YS Mary, M Krátký, J Vinsova… - … Acta Part A: Molecular …, 2021 - Elsevier
Spectroscopic analysis, density functional theory (DFT) studies and surface enhanced
Raman scattering (SERS) of antimycobactetial 4-[3-(4-acetylphenyl) ureido]-2 …
Raman scattering (SERS) of antimycobactetial 4-[3-(4-acetylphenyl) ureido]-2 …