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Article ; Online: A Novel Electrochemical Sensor Based on an Environmentally Friendly Synthesis of Magnetic Chitosan Nanocomposite Carbon Paste Electrode for the Determination of Diclofenac to Control Inflammation

Mohamed Abd-Elsabour / Mortaga M. Abou-Krisha / Sayed H. Kenawy / Tarek A. Yousef

Nanomaterials, Vol 13, Iss 1079, p

2023 Volume 1079

Abstract: A simple and eco-friendly electrochemical sensor for the anti-inflammatory diclofenac (DIC) was developed in a chitosan nanocomposite carbon paste electrode (M-Chs NC/CPE). The M-Chs NC/CPE was characterized with FTIR, XRD, SEM, and TEM for the size, ... ...

Abstract	A simple and eco-friendly electrochemical sensor for the anti-inflammatory diclofenac (DIC) was developed in a chitosan nanocomposite carbon paste electrode (M-Chs NC/CPE). The M-Chs NC/CPE was characterized with FTIR, XRD, SEM, and TEM for the size, surface area, and morphology. The produced electrode showed a high electrocatalytic activity to use the DIC in 0.1 M of the BR buffer (pH 3.0). The effect of scanning speed and pH on the DIC oxidation peak suggests that the DIC electrode process has a typical diffusion characteristic with two electrons and two protons. Furthermore, the peak current linearly proportional to the DIC concentration ranged from 0.025 M to 4.0 M with the correlation coefficient (r2). The sensitivity, limit of detection (LOD; 3σ), and the limit of quantification (LOQ; 10σ) were 0.993, 9.6 µA/µM cm 2 , 0.007 µM, and 0.024 µM, respectively. In the end, the proposed sensor enables the reliable and sensitive detection of DIC in biological and pharmaceutical samples.
Keywords	magnetic chitosan nanocomposite ; diclofenac ; cyclic voltammetry ; differential pulse voltammetry ; chronoamperometry ; Chemistry ; QD1-999
Subject code	620
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, Identification, Computer-Aided Docking Studies, and ADMET Prediction of Novel Benzimidazo-1,2,3-triazole Based Molecules as Potential Antimicrobial Agents

Huda R. M. Rashdan / Aboubakr H. Abdelmonsef / Mortaga M. Abou-Krisha / Tarek A. Yousef

Molecules, Vol 26, Iss 7119, p

2021 Volume 7119

Abstract: 2-azido-1 H -benzo[d]imidazole derivatives 1a , b were reacted with a β-ketoester such as acetylacetone in the presence of sodium ethoxide to obtain the desired molecules 2a , b . The latter acted as a key molecule for the synthesis of new carbazone ... ...

Abstract	2-azido-1 H -benzo[d]imidazole derivatives 1a , b were reacted with a β-ketoester such as acetylacetone in the presence of sodium ethoxide to obtain the desired molecules 2a , b . The latter acted as a key molecule for the synthesis of new carbazone derivatives 4a , b that were submitted to react with 2-oxo- N -phenyl-2-(phenylamino)acetohydrazonoyl chloride to obtain the target thiadiazole derivatives 6a , b . The structures of the newly synthesized compounds were inferred from correct spectral and microanalytical data. Moreover, the newly prepared compounds were subjected to molecular docking studies with DNA gyrase B and exhibited binding energy that extended from −9.8 to −6.4 kcal/mol, which confirmed their excellent potency. The compounds 6a , b were found to be with the minimum binding energy (−9.7 and −9.8 kcal/mol) as compared to the standard drug ciprofloxacin (−7.4 kcal/mol) against the target enzyme DNA gyrase B. In addition, the newly synthesized compounds were also examined and screened for their in vitro antimicrobial activity against pathogenic microorganisms Staphylococcus aureus , E. coli, Pseudomonas aeruginosa , Aspergillus niger , and Candida albicans . Among the newly synthesized molecules, significant antimicrobial activity against all the tested microorganisms was obtained for the compounds 6a , b . The in silico and in vitro findings showed that compounds 6a , b were the most active against bacterial strains, and could serve as potential antimicrobial agents.
Keywords	benzimidazole ; 1,3,4-thiadiazole ; 1,2,3-triazoles ; antimicrobial activity ; docking study ; Organic chemistry ; QD241-441
Subject code	540
Language	English
Publishing date	2021-11-01T00:00:00Z
Publisher	MDPI AG
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: DFT, ADMET and Molecular Docking Investigations for the Antimicrobial Activity of 6,6′-Diamino-1,1′,3,3′-tetramethyl-5,5′-(4-chlorobenzylidene)bis[pyrimidine-2,4(1H,3H)-dione]

Nesreen T. El-Shamy / Ahmed M. Alkaoud / Rageh K. Hussein / Moez A. Ibrahim / Abdulrahman G. Alhamzani / Mortaga M. Abou-Krisha

Molecules, Vol 27, Iss 620, p

2022 Volume 620

Abstract: Heterocyclic compounds, including pyrimidine derivatives, exhibit a broad variety of biological and pharmacological activities. In this paper, a previously synthesized novel pyrimidine molecule is proposed, and its pharmaceutical properties are ... ...

Abstract	Heterocyclic compounds, including pyrimidine derivatives, exhibit a broad variety of biological and pharmacological activities. In this paper, a previously synthesized novel pyrimidine molecule is proposed, and its pharmaceutical properties are investigated. Computational techniques such as the density functional theory, ADMET evaluation, and molecular docking were applied to elucidate the chemical nature, drug likeness and antibacterial function of molecule. The viewpoint of quantum chemical computations revealed that the molecule was relatively stable and has a high electrophilic nature. The contour maps of HOMO-LUMO and molecular electrostatic potential were analyzed to illustrate the charge density distributions that could be associated with the biological activity. Natural bond orbital (NBO) analysis revealed details about the interaction between donor and acceptor within the bond. Drug likeness and ADMET analysis showed that the molecule possesses the agents of safety and the effective combination therapy as pharmaceutical drug. The antimicrobial activity was investigated using molecular docking. The investigated molecule demonstrated a high affinity for binding within the active sites of antibacterial and antimalarial proteins. The high affinity of the antibacterial protein was proved by its low binding energy (−7.97 kcal/mol) and a low inhibition constant value (1.43 µM). The formation of four conventional hydrogen bonds in ligand–protein interactions confirmed the high stability of the resulting complexes. When compared to known standard drugs, the studied molecule displayed a remarkable antimalarial activity, as indicated by higher binding affinity (B.E. −5.86 kcal/mol & Ki = 50.23 M). The pre-selected molecule could be presented as a promising drug candidate for the development of novel antimicrobial agents.
Keywords	pyrimidine molecule ; DFT ; drug likeness ; ADMET ; molecular docking ; antimicrobial activity ; Organic chemistry ; QD241-441
Subject code	540 ; 541
Language	English
Publishing date	2022-01-01T00:00:00Z
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, molecular docking study and anticancer activity of novel 1,3,4-oxadiazole derivatives as potential tubulin inhibitors

Tarek A. Yousef / Abdulrahman G. Alhamzani / Mortaga M. Abou-Krisha / G. Kanthimathi / M.S. Raghu / K. Yogesh Kumar / M.K. Prashanth / Byong-Hun Jeon

Heliyon, Vol 9, Iss 2, Pp e13460- (2023)

2023

Abstract: The current study reports on the synthesis and anticancer efficacy of novel oxadiazole derivatives (8a-f) as tubulin polymerization inhibitors. NMR, mass, and elemental studies were used to confirm the newly produced compounds. In contrast to the ... ...

Abstract	The current study reports on the synthesis and anticancer efficacy of novel oxadiazole derivatives (8a-f) as tubulin polymerization inhibitors. NMR, mass, and elemental studies were used to confirm the newly produced compounds. In contrast to the conventional medicine colchicine, compounds 8e and 8f demonstrated stronger sensitivity and improved IC50 values in the range of 3.19–8.21 μM against breast MCF-7, colorectal HCT116, and liver HepG2 cancer cell lines. The target compounds were tested for enzymatic activity against the tubulin enzyme. Compounds 8e and 8f were shown to have the most effective inhibitory action among the new compounds, with IC50 values of 7.95 and 9.81 nM, respectively. As compared to the reference drug, molecular docking investigations of the developed compounds revealed the crucial hydrogen bonding in addition to the hydrophobic interaction at the binding site, assisting in the prediction of the structural requirements for the found anticancer activity. These findings indicate that the 1,3,4-oxadizole scaffold has the potential for future research into new anticancer medicines.
Keywords	1,3,4-Oxadiazole ; Anticancer ; Tubulin inhibitors ; Molecular docking ; Science (General) ; Q1-390 ; Social sciences (General) ; H1-99
Subject code	540
Language	English
Publishing date	2023-02-01T00:00:00Z
Publisher	Elsevier
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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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: 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)] ...

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: Corrosion mitigation characteristics of some novel organoselenium thiourea derivatives for acid pickling of C1018 steel via experimental and theoretical study

Hany M. Abd El-Lateef / Mai M. Khalaf / Mohamed Gouda / T. A. Yousef / Sayed H. Kenawy / Mortaga M. Abou-Krisha / Mohamed Alaasar / Saad Shaaban

Scientific Reports, Vol 13, Iss 1, Pp 1-

2023 Volume 19

Abstract: Abstract Two organoselenium thiourea derivatives, 1-(4-(methylselanyl)phenyl)-3-phenylthiourea (DS036) and 1-(4-(benzylselanyl)phenyl)-3-phenylthiourea (DS038) were produced and categorized using FTIR and NMR (1H and 13C). The effectiveness of the above ... ...

Abstract	Abstract Two organoselenium thiourea derivatives, 1-(4-(methylselanyl)phenyl)-3-phenylthiourea (DS036) and 1-(4-(benzylselanyl)phenyl)-3-phenylthiourea (DS038) were produced and categorized using FTIR and NMR (1H and 13C). The effectiveness of the above two compounds as C-steel corrosion inhibitors in molar HCl was evaluated using the potentiodynamic polarization (PD) and electrochemical impedance spectroscopy (EIS) techniques. PD findings indicate that DS036 and DS038 have mixed-type features. EIS results show that growing their dose not only changes the polarization resistance of C-steel from 18.53 to 363.64 and 463.15 Ω cm2 but also alters the double layer capacitance from 710.9 to 49.7 and 20.5 μF cm−2 in the occurrence of 1.0 mM of DS036 and DS038, respectively. At a 1.0 mM dose, the organoselenium thiourea derivatives displayed the highest inhibition efficiency of 96.65% and 98.54%. The inhibitory molecule adsorption proceeded along the Langmuir isotherm on the steel substrate. The adsorption-free energy of the adsorption process was also intended and indicated a combined chemical and physical adsorption on the C-steel interface. FE-SEM studies support the adsorption and protective abilities of the OSe-based molecule inhibitor systems. In Silico calculations (DFT and MC simulations) explored the attraction between the studied organoselenium thiourea derivatives and corrosive solution anions on a Fe (110) surface. The obtained results show that these compounds can make a suitable preventing surface and control the corrosion rate.
Keywords	Medicine ; R ; Science ; Q
Subject code	541
Language	English
Publishing date	2023-06-01T00:00:00Z
Publisher	Nature Portfolio
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: A Novel Alternative Methods for Decalcification of Water Resources Using Green Agro-Ashes

Safaa El-Nahas / Abdulrahem S. Arafat / Hanan Salah El Din / Abdulrahman G. Alhamzani / Mortaga M. Abou-Krisha / Hesham M. Alsoghier

Molecules, Vol 26, Iss 6777, p

2021 Volume 6777

Abstract: The strategic idea in this work was to increase pH values by employing natural alkali sources (i.e., HCO 3 − and CO 3 2− ) from four tested agro-ashes as an alternative to chemicals (i.e., lime or soda ash). The considerable proportion of carbonates and ... ...

Abstract	The strategic idea in this work was to increase pH values by employing natural alkali sources (i.e., HCO 3 − and CO 3 2− ) from four tested agro-ashes as an alternative to chemicals (i.e., lime or soda ash). The considerable proportion of carbonates and bicarbonates in the investigated ash products had remarkable features, making them viable resources. All ash materials showed a significant ability for Ca ion elimination at high initial Ca ion concentrations. A slight quantity of ash (10 g/L) was sufficient for usage on very hard water contents up to 3000 ppm. Finally, the tested agro-ash was free of cost. Furthermore, unlike other conventional precipitants, such as NaOH, Ca(OH) 2 , NaHCO 3 , Na 2 CO 3 , and CaO, they are cost effective and ecologically sustainable. There is no need to employ any additional chemicals or modify the agro-ash materials throughout the treatment process. The benefits of the manufactured ash were assessed using a SWOT analysis.
Keywords	hardness removal ; agro-ash ; agro-waste ; removing calcium ions ; SWOT analysis ; Organic chemistry ; QD241-441
Subject code	333
Language	English
Publishing date	2021-11-01T00:00:00Z
Publisher	MDPI AG
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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