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Article: 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 Volume 68, Issue 6, Page(s) 1104–1115

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

Abstract	Ten transition metal dithiocarbamate (DTC)complexes of the type [M(
Language	English
Publishing date	2021-02-11
Publishing country	China (Republic : 1949- )
Document type	Journal Article
ZDB-ID	2029538-8
ISSN	2192-6549 ; 0009-4536
ISSN (online)	2192-6549
ISSN	0009-4536
DOI	10.1002/jccs.202000504
Database	MEDical Literature Analysis and Retrieval System OnLINE

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Article: 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 Volume 1228, Page(s) 129454

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

Abstract	New Schiff bases {N'-(phenyl(pyridin-2-yl)methylene) isonicotinohydrazide (L
Keywords	covid19
Language	English
Publishing date	2020-10-17
Publishing country	Netherlands
Document type	Journal Article
ZDB-ID	194476-9
ISSN	0022-2860 ; 0377-046X
ISSN	0022-2860 ; 0377-046X
DOI	10.1016/j.molstruc.2020.129454
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Article ; 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 Volume 28, Issue 5

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

Abstract	Mixed ligand complexes of Pd(II) and Cd(II) with
MeSH term(s)	Cadmium ; Ligands ; Magnetic Resonance Spectroscopy ; Coordination Complexes/chemistry
Chemical Substances	tesmilifene (I43T3ID6G2) ; phosphine (FW6947296I) ; Cadmium (00BH33GNGH) ; Ligands ; Coordination Complexes
Language	English
Publishing date	2023-03-02
Publishing country	Switzerland
Document type	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
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Article ; 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 Volume 51, Issue 20, Page(s) 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)
Language	English
Publishing date	2022-05-24
Publishing country	England
Document type	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
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Article ; 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 Volume 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.
Keywords	thiourea ; phosphine ; computational ; DFT ; platinum ; Inorganic chemistry ; QD146-197
Subject code	290
Language	English
Publishing date	2023-03-01T00:00:00Z
Publisher	MDPI AG
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; 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 Volume 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.
Keywords	picolylamine ; dithiocarbamate ; single-pot reaction ; DFT ; complexes ; Organic chemistry ; QD241-441
Subject code	290
Language	English
Publishing date	2023-03-01T00:00:00Z
Publisher	MDPI AG
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; 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 , Page(s) 129454

Keywords	Inorganic Chemistry ; Organic Chemistry ; Analytical Chemistry ; Spectroscopy ; covid19
Language	English
Publisher	Elsevier BV
Publishing country	us
Document type	Article ; Online
ZDB-ID	194476-9
ISSN	0022-2860 ; 0377-046X
ISSN	0022-2860 ; 0377-046X
DOI	10.1016/j.molstruc.2020.129454
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; 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 Volume 71, Issue 3, Page(s) 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 term(s)	Administration, Cutaneous ; Liquid Crystals ; Petrolatum/chemistry ; Petrolatum/metabolism ; Scattering, Small Angle ; Skin/metabolism ; Skin Absorption ; X-Ray Diffraction
Chemical Substances	Petrolatum (8009-03-8)
Language	English
Publishing date	2022-02-15
Publishing country	Japan
Document type	Journal Article
ZDB-ID	2218264-0
ISSN	1347-3352 ; 1345-8957
ISSN (online)	1347-3352
ISSN	1345-8957
DOI	10.5650/jos.ess21344
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Article: 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.
Keywords	covid19
Publisher	WHO
Document type	Article
Note	WHO #Covidence: #867002
Database	COVID19

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Article ; Online: Spectroscopic, anti-bacterial, anti-cancer and molecular docking of Pd(II) and Pt(II) complexes with (E)-4-((dimethylamino)methyl)-2-((4,5-dimethylthiazol-2-yl)diazenyl)phenol ligand

Ahmed S.M. Al-Janabi / Khulood H. Oudah / Samar A. Aldossari / Mohamed A. Khalaf / Abdulrahman M. Saleh / Mohammad R. Hatshan / Nourah B. Altheeb / Syed Farooq Adil

Journal of Saudi Chemical Society, Vol 27, Iss 3, Pp 101619- (2023)

2023

Abstract: ... Moreover, the [MCl2(HDmazo)] and [M(HDmazo)2] [MII = Pd and Pt] were prepared using the direct reaction ...

Abstract	New ligand (E)-4-((dimethylamino)methyl)-2-((4,5-dimethylthiazol-2-yl)diazenyl)phenol (HDmazo) was prepared by the coupling reaction between 4,5-dimethylthiazol-2-amine and 4-((dimethylamino)methyl)phenol. Moreover, the [MCl2(HDmazo)] and [M(HDmazo)2] [MII = Pd and Pt] were prepared using the direct reaction of equivalent molar of HDmazo and Na2PdCl4 or K2PtCl4. The HDmazo and its complexes were investigated by different spectroscopic techniques. In complexes (1–2) HDmazo ligand behaves as bidentate style through the nitrogen of azo group and nitrogen of thiazole ring towards Pd(II) and Pt(II). Or in a bidentate fashion via the oxygen atom of the hydroxylate group and nitrogen atom of azo group as mono-anion in complexes (3–4). Further, the study of biological activity against four pathogenic bacteria showed that compound (3) exhibited good activity compared to other compounds. Additional the anti-tumor action against A2870 cell lines was screened, and the complexes (1) and (2) displayed good activity with 7.45 ± 0.98 µM and 13.23 ± 1.43 µM, respectively. The binding mechanism of the prepared compounds with EGFR tyrosine kinase, was investigated using molecular docking experiments.
Keywords	Azo dye ; Thiazole ; Biological activity ; Molecular docking ; Palladium ; Platinum ; Chemistry ; QD1-999
Subject code	540
Language	English
Publishing date	2023-05-01T00:00:00Z
Publisher	Elsevier
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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