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Artikel: Cytotoxicity, anti-microbial studies of M(II)-dithiocarbamate complexes, and molecular docking study against SARS COV2 RNA-dependent RNA polymerase.

Al-Janabi, Ahmed S M / Saleh, Abdulrahman M / Hatshan, Mohammad R

Journal of the Chinese Chemical Society. Zhongguo hua xue hui (Taipei, Taiwan)

2021 Band 68, Heft 6, Seite(n) 1104–1115

Abstract: Ten transition metal dithiocarbamate (DTC)complexes of the type [M( ...

Abstract	Ten transition metal dithiocarbamate (DTC)complexes of the type [M(
Sprache	Englisch
Erscheinungsdatum	2021-02-11
Erscheinungsland	China (Republic : 1949- )
Dokumenttyp	Journal Article
ZDB-ID	2029538-8
ISSN	2192-6549 ; 0009-4536
ISSN (online)	2192-6549
ISSN	0009-4536
DOI	10.1002/jccs.202000504
Datenquelle	MEDical Literature Analysis and Retrieval System OnLINE

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Artikel: Synthesis, anti-bacterial evaluation, DFT study and molecular docking as a potential 3-chymotrypsin-like protease (3CLpro) of SARS-CoV-2 inhibitors of a novel Schiff bases.

Al-Janabi, Ahmed S M / Elzupir, Amin O / Yousef, Tarek A

Journal of molecular structure

2020 Band 1228, Seite(n) 129454

Abstract: New Schiff bases {N'-(phenyl(pyridin-2-yl)methylene) isonicotinohydrazide ( ... ...

Abstract	New Schiff bases {N'-(phenyl(pyridin-2-yl)methylene) isonicotinohydrazide (L
Schlagwörter	covid19
Sprache	Englisch
Erscheinungsdatum	2020-10-17
Erscheinungsland	Netherlands
Dokumenttyp	Journal Article
ZDB-ID	194476-9
ISSN	0022-2860 ; 0377-046X
ISSN	0022-2860 ; 0377-046X
DOI	10.1016/j.molstruc.2020.129454
Datenquelle	MEDical Literature Analysis and Retrieval System OnLINE

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Artikel ; Online: Cd(II) and Pd(II) Mixed Ligand Complexes of Dithiocarbamate and Tertiary Phosphine Ligands-Spectroscopic, Anti-Microbial, and Computational Studies.

Abdullah, Tohama B / Behjatmanesh-Ardakani, Reza / Faihan, Ahmed S / Jirjes, Hayfa M / Abou-Krisha, Mortaga M / Yousef, Tarek A / Kenawy, Sayed H / Al-Janabi, Ahmed S M

Molecules (Basel, Switzerland)

2023 Band 28, Heft 5

Abstract: Mixed ligand complexes of Pd(II) and Cd(II) ... ...

Abstract	Mixed ligand complexes of Pd(II) and Cd(II) with
Mesh-Begriff(e)	Cadmium ; Ligands ; Magnetic Resonance Spectroscopy ; Coordination Complexes/chemistry
Chemische Substanzen	tesmilifene (I43T3ID6G2) ; phosphine (FW6947296I) ; Cadmium (00BH33GNGH) ; Ligands ; Coordination Complexes
Sprache	Englisch
Erscheinungsdatum	2023-03-02
Erscheinungsland	Switzerland
Dokumenttyp	Journal Article
ZDB-ID	1413402-0
ISSN	1420-3049 ; 1431-5165 ; 1420-3049
ISSN (online)	1420-3049
ISSN	1431-5165 ; 1420-3049
DOI	10.3390/molecules28052305
Datenquelle	MEDical Literature Analysis and Retrieval System OnLINE

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Artikel ; Online: Synthesis, structure and reactivity with phosphines of Hg(II)

Al-Jibori, Subhi A / Irzoqi, Ahmed A / Al-Janabi, Ahmed S M / Al-Nassiry, Amenah I A / Basak-Modi, Sucharita / Ghosh, Shishir / Wagner, Christoph / Hogarth, Graeme

Dalton transactions (Cambridge, England : 2003)

2022 Band 51, Heft 20, Seite(n) 7889–7898

Abstract: Addition of 2-aminobenzothiazole (abt) and substituted derivatives to Hg(OAc) ...

Abstract	Addition of 2-aminobenzothiazole (abt) and substituted derivatives to Hg(OAc)
Sprache	Englisch
Erscheinungsdatum	2022-05-24
Erscheinungsland	England
Dokumenttyp	Journal Article
ZDB-ID	1472887-4
ISSN	1477-9234 ; 1364-5447 ; 0300-9246 ; 1477-9226
ISSN (online)	1477-9234 ; 1364-5447
ISSN	0300-9246 ; 1477-9226
DOI	10.1039/d2dt00391k
Datenquelle	MEDical Literature Analysis and Retrieval System OnLINE

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Artikel ; Online: Spectroscopic, Anti-Cancer Activity, and DFT Computational Studies of Pt(II) Complexes with 1-Benzyl-3-phenylthiourea and Phosphine/Diamine Ligands

Dina Saadi Mohamed / Subhi A. Al-Jibori / Reza Behjatmanesh-Ardakani / Ahmed S. Faihan / Tarek A. Yousef / Abdulrahman G. Alhamzani / Mortaga M. Abou-Krisha / Ahmed S. M. Al-Janabi / Benjamin S. Hsiao

Inorganics, Vol 11, Iss 125, p

2023 Band 125

Abstract: ... ligand bonded through both S and N atoms in a chelating mode or as a mono-anion ligand coordinated ...

Abstract	The reaction between [PtCl 2 (L-L)] (L-L = dppe, dppp, dppb, dppf, Phen and Bipy) or [PtCl 2 (PPh 3 ) 2 ] with 1-benzyl-3-phenylthiourea (H 2 BPT) in a basic medium (CHCl 3 /EtOH) created new coordinated square planner Pt(II) complexes with [Pt(BPT)(L-L)] ( 1 – 4 , 6 , 7 ) and [Pt(BPT)(PPh 3 ) 2 ] ( 5 ) types. These complexes were fully characterized by analytical and spectroscopic techniques (i.e., IR, UV. Vis., 1 H, and 31 P NMR). The results indicated that the thiourea derivative ligand act as a dianion ligand bonded through both S and N atoms in a chelating mode or as a mono-anion ligand coordinated through a sulfur atom with Pt(II) ion. Cytotoxicity activity was performed by the MTT assay to determine anti-cancer activities against MCF-7 breast cancer cells. The study indicated that IC 50 values for MCF-7 cells were 10.96–78.90 µM. Additionally, the complexes [Pt(BPT)(dppe)] ( 1 ), [Pt(BPT)(PPh 3 ) 2 ] ( 5 ), and [Pt(BPT) 2 (Bipy)] ( 7 ) were investigated theoretically, where their quantum parameters were evaluated using the Gaussian 09 program using the theory of B3LYP/Def2TZVP//B3LYP/Lanl2dz. The calculation results confirmed the optimized structures of the complexes square planar geometry. However, the calculated bond lengths and angles showed a slightly distorted square planar geometry due to the trans influence of the sulfur atom. Additionally, complexes of [Pt(BPT)(dppe)] ( 1 ) and [Pt(BPT)(PPh 3 ) 2 ] ( 5 ) showed higher stability compared to [Pt(BPT) 2 (Bipy)] ( 7 ), which can be attributed to the higher back-donation of ( 1 ) and ( 5 ) complexes. Furthermore, among the three complexes, the [Pt(BPT) 2 (Bipy)] ( 7 ) complex possessed the lowest HOMO–LUMO gap, which may be a good candidate as the photo-catalyst material.
Schlagwörter	thiourea ; phosphine ; computational ; DFT ; platinum ; Inorganic chemistry ; QD146-197
Thema/Rubrik (Code)	290
Sprache	Englisch
Erscheinungsdatum	2023-03-01T00:00:00Z
Verlag	MDPI AG
Dokumenttyp	Artikel ; Online
Datenquelle	BASE - Bielefeld Academic Search Engine (Lebenswissenschaftliche Auswahl)

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Artikel ; Online: Cd(II) and Pd(II) Mixed Ligand Complexes of Dithiocarbamate and Tertiary Phosphine Ligands—Spectroscopic, Anti-Microbial, and Computational Studies

Tohama B. Abdullah / Reza Behjatmanesh-Ardakani / Ahmed S. Faihan / Hayfa M. Jirjes / Mortaga M. Abou-Krisha / Tarek A. Yousef / Sayed H. Kenawy / Ahmed S. M. Al-Janabi

Molecules, Vol 28, Iss 2305, p

2023 Band 2305

Abstract: Mixed ligand complexes of Pd(II) and Cd(II) with N -picolyl-amine dithiocarbamate (PAC-dtc) as primary ligand and tertiary phosphine ligand as secondary ligands have been synthesized and characterized via elemental analysis, molar conductance, NMR ( 1 H ... ...

Abstract	Mixed ligand complexes of Pd(II) and Cd(II) with N -picolyl-amine dithiocarbamate (PAC-dtc) as primary ligand and tertiary phosphine ligand as secondary ligands have been synthesized and characterized via elemental analysis, molar conductance, NMR ( 1 H and 31 P), and IR techniques. The PAC-dtc ligand displayed in a monodentate fashion via sulfur atom whereas diphosphine ligands coordinated as a bidentate mode to afford a square planner around the Pd(II) ion or tetrahedral around the Cd(II) ion. Except for complexes [Cd(PAC-dtc) 2 (dppe)] and [Cd(PAC-dtc) 2 (PPh 3 ) 2 ], the prepared complexes showed significant antimicrobial activity when evaluated against Staphylococcus aureus, Pseudomonas aeruginosa, Candida albicans and Aspergillus niger. Moreover, DFT calculations were performed to investigate three complexes {[Pd(PAC-dtc) 2 (dppe)](1), [Cd(PAC-dtc) 2 (dppe)](2), [Cd(PAC-dtc) 2 (PPh 3 ) 2 ](7)}, and their quantum parameters were evaluated using the Gaussian 09 program at the B3LYP/Lanl2dz theoretical level. The optimized structures of the three complexes were square planar and tetrahedral geometry. The calculated bond lengths and bond angles showed a slightly distorted tetrahedral geometry for [Cd(PAC-dtc) 2 (dppe)](2) compared to [Cd(PAC-dtc) 2 (PPh 3 ) 2 ](7) due to the ring constrain in the dppe ligand. Moreover, the [Pd(PAC-dtc) 2 (dppe)](1) complex showed higher stability compared to Cd(2) and Cd(7) complexes which can be attributed to the higher back-donation of Pd(1) complex.
Schlagwörter	picolylamine ; dithiocarbamate ; single-pot reaction ; DFT ; complexes ; Organic chemistry ; QD241-441
Thema/Rubrik (Code)	290
Sprache	Englisch
Erscheinungsdatum	2023-03-01T00:00:00Z
Verlag	MDPI AG
Dokumenttyp	Artikel ; Online
Datenquelle	BASE - Bielefeld Academic Search Engine (Lebenswissenschaftliche Auswahl)

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Artikel ; Online: Synthesis, anti-bacterial evaluation, DFT study and molecular docking as a potential 3-chymotrypsin-like protease (3CLpro) of SARS-CoV-2 inhibitors of a novel Schiff bases

Al-Janabi, Ahmed S.M. / Elzupir, Amin O. / Yousef, Tarek A.

Journal of Molecular Structure

2020 , Seite(n) 129454

Schlagwörter	Inorganic Chemistry ; Organic Chemistry ; Analytical Chemistry ; Spectroscopy ; covid19
Sprache	Englisch
Verlag	Elsevier BV
Erscheinungsland	us
Dokumenttyp	Artikel ; Online
ZDB-ID	194476-9
ISSN	0022-2860 ; 0377-046X
ISSN	0022-2860 ; 0377-046X
DOI	10.1016/j.molstruc.2020.129454
Datenquelle	BASE - Bielefeld Academic Search Engine (Lebenswissenschaftliche Auswahl)

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Artikel ; Online: Development and Evaluation of Biocompatible Topical Petrolatum-liquid Crystal Formulations with Enhanced Skin Permeation Properties.

Al-Zuhairy, Saeed A S / Kadhum, Wesam R / Alhijjaj, Muqdad / Kadhim, Mustafa M / Al-Janabi, Ahmed S / Salman, Abbas Washeel / Al-Sharifi, Haitham K R / Khadom, Anees A

Journal of oleo science

2022 Band 71, Heft 3, Seite(n) 459–468

Abstract: Transdermal administration represents a major advancement over traditional pharmaceutical dosing methods. However, a frequent issue is inadequate penetration of the active medicinal component through the skin. As a result, in the current research, we ... ...

Abstract	Transdermal administration represents a major advancement over traditional pharmaceutical dosing methods. However, a frequent issue is inadequate penetration of the active medicinal component through the skin. As a result, in the current research, we assessed the utility of newly developed petrolatum-liquid crystal (LC) ointment formulations and characterized their biocompatibility and function in the transdermal drug delivery system. To begin, we made petrolatum-LC formulations using p-aminobenzoic acid (PABA) as a hydrophilic model molecule. The viscosity, small-angle X-ray scattering (SAXS), particle diameters, and z-potential were measured to assess the physicochemical properties of the formulations. A dialysis release technique was used to evaluate medication release from petrolatum-LC formulations. In vitro testing was performed to determine the potential to enhance skin penetration. The biocompatibility of the produced formulations was further tested using the 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyl-2H-tetrazolium bromide (MTT) assay and single-cell gel electrophoresis. According to the results, the novel petrolatum-LC formulations are biocompatible and effective in forming hexosomes. PABA skin penetration was significantly enhanced by the new petrolatum-LC formulations. According to this study, petroleum-LC formulations are more efficient than commercial petrolatum in terms of skin permeability improvement and PABA skin concentration.
Mesh-Begriff(e)	Administration, Cutaneous ; Liquid Crystals ; Petrolatum/chemistry ; Petrolatum/metabolism ; Scattering, Small Angle ; Skin/metabolism ; Skin Absorption ; X-Ray Diffraction
Chemische Substanzen	Petrolatum (8009-03-8)
Sprache	Englisch
Erscheinungsdatum	2022-02-15
Erscheinungsland	Japan
Dokumenttyp	Journal Article
ZDB-ID	2218264-0
ISSN	1347-3352 ; 1345-8957
ISSN (online)	1347-3352
ISSN	1345-8957
DOI	10.5650/jos.ess21344
Datenquelle	MEDical Literature Analysis and Retrieval System OnLINE

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Artikel: Synthesis, anti-bacterial evaluation, DFT study and molecular docking as a potential 3-chymotrypsin-like protease (3CLpro) of SARS-CoV-2 inhibitors of a novel Schiff bases

Al-Janabi, Ahmed S M / Elzupir, Amin O / Yousef, Tarek A

J Mol Struct

Abstract: ... the highest activity against S. aureus, and M. luteus than the other compounds and streptomycin. In additional ... with the active sites of the enzymes. Finally, DFT 's estimated electrostatic molecular potential results were used ...

Abstract	New Schiff bases {N'-(phenyl(pyridin-2-yl)methylene) isonicotinohydrazide (L1H), N1 -(naphthalen-1-yl)-N2 -(phenyl(pyridin-2-yl) methylidene) ethane-1,2-diamine (L2H), N-(6-chlorobenzo[d]thiazol-2-yl)-1-phenyl-1-(pyridin-2-yl) methanimine (L3H)}were synthesized by reaction of 2-benzoylpyridine with different amines (2-amino-6-chlorobenzothiazole, isonicotinohydrazide and N 1-(naphthalen-1-yl)ethane-1,2-diamine) and characterized by 1H-NMR, 13C-NMR, IR mass spectroscopy and elemental analysis. The compounds were assayed by the disc diffusion method for anti-bacterial against five pathogenic bacteria species (Staphylococcus aureus, Micrococcus luteus, Staphylococcus pyogenes, Bacillus subtilis, and E. coli). All prepared Schiff bases showed good activity compared to positive control (streptomycin), Moreover the L3H showed the highest activity against S. aureus, and M. luteus than the other compounds and streptomycin. In additional molecular docking studies with 3-chymotrypsin-like protease (3CLpro), the essential enzyme for SARS-CoV-2 proliferation. The rest of compounds have shown promising results as 3CLpro inhibitors interacting with the active sites of the enzymes. Finally, DFT 's estimated electrostatic molecular potential results were used to illustrate the molecular docking findings. The DFT calculations showed that L3H has the highest dipole moment and electrophilicity index. Interestingly, L2H of the largest energy gap ∆Eâ¯=â¯2.49 eV, there are several hydrophilic interactions that could facilitate the binding with the receptors. All of these parameters could be shared to significantly affect the protein sites of binding affinity with different extent.
Schlagwörter	covid19
Verlag	WHO
Dokumenttyp	Artikel
Anmerkung	WHO #Covidence: #867002
Datenquelle	COVID19

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Artikel: Molecular docking, drug-likeness and DFT study of some modified tetrahydrocurcumins as potential anticancer agents.

Mahal, Ahmed / Al-Janabi, Marwan / Eyüpoğlu, Volkan / Alkhouri, Anas / Chtita, Samir / Kadhim, Mustafa M / Obaidullah, Ahmad J / Alotaibi, Jawaher M / Wei, Xiaoyi / Pratama, Mohammad Rizki Fadhil

Saudi pharmaceutical journal : SPJ : the official publication of the Saudi Pharmaceutical Society

2023 Band 32, Heft 1, Seite(n) 101889

Abstract: The present study utilized molecular docking and density functional theory (DFT) approaches, and ADMET (absorption, distribution, metabolism, excretion, and toxicity) properties to investigate the binding interactions, reactivity, stability, and drug- ... ...

Abstract	The present study utilized molecular docking and density functional theory (DFT) approaches, and ADMET (absorption, distribution, metabolism, excretion, and toxicity) properties to investigate the binding interactions, reactivity, stability, and drug-likeness of curcumin (1), tetrahydrocurcumin (2), and tetrahydrocurcumin derivatives (3-6) as potential anti-cancer agents. MGL (Molecular Graphic Laboratory) and Discovery Studio Visualizer (DSV) software employed for docking studies. Pharmacokinetic and pharmacodynamic (ADME-Tox) analyses were conducted using SwissADME and pKCSM web servers. Total Electron Density (TED) measurements identified molecular adsorption sites, considering various factors, including quantum chemical characteristics, to assess compound effectiveness using DFT method implanted in the Gaussian software. The binding energy (Eb) from docking simulations was used to evaluate inhibitory potential. ADMET analysis suggested favorable oral bioavailability and pharmacokinetics for all studied substances, excluding compound 4. DFT and docking investigations highlighted compounds 1, 2, and 6 as optimal scaffolds for drug design based on in silico screening tests.
Sprache	Englisch
Erscheinungsdatum	2023-12-01
Erscheinungsland	Saudi Arabia
Dokumenttyp	Journal Article
ZDB-ID	1378024-4
ISSN	1319-0164
ISSN	1319-0164
DOI	10.1016/j.jsps.2023.101889
Datenquelle	MEDical Literature Analysis and Retrieval System OnLINE

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