Miquelianin: primary antioxidant power and Mpro SARS-CoV-2 non-covalent inhibition capabilities from computational investigations
Chem Asian J. 2024 Feb 28:e202400079. doi: 10.1002/asia.202400079. Online ahead of print.ABSTRACTThe antioxidant power of quercetin-3-O-glucuronide (miquelianin) has been studied, at the density functional level of theory, in both lipid-like and aqueous environments. In the aqueous phase, the computed pKa equilibria allows the identification of the neutral and charged species present in solution that can react with the •OOH radical. The Hydrogen Atom Transfer (HAT), Single Electron Transfer (SET) and Radical Adduct Formation (RAF) mechanisms were considered and the individual, total and fraction corrected total rate cons...
Source: Chemistry, an Asian Journal - February 28, 2024 Category: Chemistry Authors: Maciej Spiegel Mario Prejan ò Nino Russo Tiziana Marino Source Type: research
Pd-Catalyzed Oxidative C-H Arylation of (Poly)fluoroarenes with Aryl Pinacol Boronates and Experimental and Theoretical Studies of its Reaction Mechanism
We report the synergistic combination of Pd(OAc)2 and Ag2O for the oxidative C-H arylation of (poly)fluoroarenes with aryl pinacol boronates (Ar-Bpin) in DMF as the solvent. This procedure can be conducted easily in air, and without using additional ligands, to afford the fluorinated unsymmetrical biaryl products in up to 98% yield. Experimental studies suggest that the formation of [PdL2(C6F5)2] in DMF as coordinating solvent does not take place under the reaction conditions as it is stable to reductive elimination and thus would deactivate the catalyst. Thus, the intermediate [Pd(DMF)2(ArF)(Ar)] must be formed selectivel...
Source: Chemistry, an Asian Journal - February 27, 2024 Category: Chemistry Authors: Yudha Prawira Budiman Miftahussurur Hamidi Putra Muhammad Rizki Ramadhan Raiza Hannifah Christian Luz Ilham Zulfa Ghafara Rustaman Rustaman Engela E Ernawati Tri Mayanti Axel Gro ß Udo Radius Todd B Marder Source Type: research
A computational perspective on the reactivity of π-spacers in self-immolative elimination reactions
This study explores various strategies from the literature aimed at improving release rates, focusing on the electronic nature of the spacer, its aromaticity, the electronic nature of its substituents, and the leaving groups involved in the elimination reaction. Through computational analysis, I investigate activation free energies by identifying transition states for model reactions. My calculations align qualitatively with experimental results, demonstrating the feasibility and reliability of computationally pre-screening model self-immolative eliminations. This approach allows proposing optimal combinations of spacer an...
Source: Chemistry, an Asian Journal - February 26, 2024 Category: Chemistry Authors: Daniele Padula Source Type: research
On the Existence of Pnicotgen Bonding Interactions in As(III) S-Adenosylmethionine Methyltransferase Enzymes
In this study, we extend the understanding of As(III)'s binding mechanisms, showing that, in addition to As(III)-S covalent bonds, noncovalent O···As pnictogen bonding plays a vital role. This interaction significantly contributes to the structural stability of the As(III) complexes. Our crystallographic analysis using the PDB database of As(III) S-adenosylmethionine methyltransferases, augmented by comprehensive theoretical studies including molecular electrostatic potential (MEP), quantum theory of atoms in molecules (QTAIM), and natural bond orbital (NBO) analysis, emphasizes the critical role of pnictogen bonding in...
Source: Chemistry, an Asian Journal - February 26, 2024 Category: Chemistry Authors: Rosa M Gomila Antonio Frontera Source Type: research
A computational perspective on the reactivity of π-spacers in self-immolative elimination reactions
This study explores various strategies from the literature aimed at improving release rates, focusing on the electronic nature of the spacer, its aromaticity, the electronic nature of its substituents, and the leaving groups involved in the elimination reaction. Through computational analysis, I investigate activation free energies by identifying transition states for model reactions. My calculations align qualitatively with experimental results, demonstrating the feasibility and reliability of computationally pre-screening model self-immolative eliminations. This approach allows proposing optimal combinations of spacer an...
Source: Chemistry, an Asian Journal - February 26, 2024 Category: Chemistry Authors: Daniele Padula Source Type: research
On the Existence of Pnicotgen Bonding Interactions in As(III) S-Adenosylmethionine Methyltransferase Enzymes
In this study, we extend the understanding of As(III)'s binding mechanisms, showing that, in addition to As(III)-S covalent bonds, noncovalent O···As pnictogen bonding plays a vital role. This interaction significantly contributes to the structural stability of the As(III) complexes. Our crystallographic analysis using the PDB database of As(III) S-adenosylmethionine methyltransferases, augmented by comprehensive theoretical studies including molecular electrostatic potential (MEP), quantum theory of atoms in molecules (QTAIM), and natural bond orbital (NBO) analysis, emphasizes the critical role of pnictogen bonding in...
Source: Chemistry, an Asian Journal - February 26, 2024 Category: Chemistry Authors: Rosa M Gomila Antonio Frontera Source Type: research
Anodization as a scalable nanofabrication method to engineer mechanobactericidal nanostructures on complex geometries
Chem Asian J. 2024 Feb 25:e202400001. doi: 10.1002/asia.202400001. Online ahead of print.ABSTRACTBacterial contamination of implant surfaces is one of the primary causes of their failure, and this threat has been further exacerbated due to the emergence of drug-resistant bacteria. Nanostructured mechanobactericidal surfaces that neutralize bacteria via biophysical forces instead of traditional biochemical routes have emerged as a potential remedy against this issue. Here, we report on the bactericidal activity of titania nanotubes (TNTs) prepared by anodization, a well-established and scalable method. We investigate the di...
Source: Chemistry, an Asian Journal - February 25, 2024 Category: Chemistry Authors: Anindo Roy Sravan Reddy Kolipyak Kaushik Chatterjee Source Type: research
Boosting the Electrocatalytic Water Splitting Performance Using Hydrophilic Metal-Organic Framework
In this study, we employed a rapid and efficient microwave method to synthesize Metal-Organic Framework (MOF-303), which was subsequently embedded onto Palladium/Carbon (Pd/C) electrodes. The resulting hybrid material, Pd/C@MOF-303, was thoroughly characterized, and its performance in the Hydrogen Evolution Reaction (HER) was systematically investigated. The Pd/C@MOF-303 composite exhibited remarkable improvements in HER performance compared to the unmodified Pd/C electrode. At a benchmark current density of 10 mA cm-2, the overpotentials for Pd/C and Pd/C@MOF-303 were measured at 185 mV and 175 mV, respectively. This redu...
Source: Chemistry, an Asian Journal - February 25, 2024 Category: Chemistry Authors: Munzir Suliman Fatima Alarfaj Muhammad Usman Khaled M AlAqad Mohamed A Hussein Mahmoud Mohamed Abdelnaby Source Type: research
Stimuli-triggered Self-Assembly of Gold Nanoparticles: Recent Advances in Fabrication and Biomedical Applications
Chem Asian J. 2024 Feb 25:e202400015. doi: 10.1002/asia.202400015. Online ahead of print.ABSTRACTGold nanoparticles have been widely used in engineering, material chemistry, and biomedical applications owing to their ease of synthesis and functionalization, localized surface plasmon resonance (LSPR), great chemical stability, excellent biocompatibility, tunable optical and electronic property. In recent years, the decoration and modification of gold nanoparticles with small molecules, ligands, surfactants, peptides, DNA/RNA, and proteins have been systematically studied. In this review, we summarize the recent approaches o...
Source: Chemistry, an Asian Journal - February 25, 2024 Category: Chemistry Authors: Yan Zhao Chaoxiang Cui Guohua Fan Haibin Shi Source Type: research
Reactions of Heteroallenes with Salan-based Ti(IV) Complexes: A Joint Experimental and Computational Study
Chem Asian J. 2024 Feb 25:e202400165. doi: 10.1002/asia.202400165. Online ahead of print.ABSTRACTThe reaction of Ti(NMe2)4 with the salan ligand precursor H2N2O2H2 led to the formation of [(L*)Ti(NHMe2)2] (L* = N2O24-) that forms [(H2N2O2)TiCl2] upon reaction with two equiv. of Me3SiCl. [(L*)Ti(py)2] was obtained from the reaction of [Ti(NtBu)Cl2(py)3] with the sodium salt H2N2O2Na2. Treatment of [(L*)Ti(NHMe2)2] with two equiv. of tBuNCO led to the insertion of the isocyanate molecules into the Ti-Namido bonds with the formation of [{L*(N(tBu)CO)2}Ti]. Conversely, the reaction of [(H2N2O2)Ti(OiPr)2] with two equiv. of tBu...
Source: Chemistry, an Asian Journal - February 25, 2024 Category: Chemistry Authors: Joana Hip ólito Ricardo Meyrelles Boris Maryasin Luis G Alves Ana M Martins Source Type: research
Strategic Insertion of Heavy Atom to Tailor TADF OLED Material for the Development of Type I Photosensitizing Catalytic Red Emissive Assemblies
Chem Asian J. 2024 Feb 25:e202400033. doi: 10.1002/asia.202400033. Online ahead of print.ABSTRACTThe work presented in the manuscript describes a simple strategy for transforming thermally activated delayed fluorescent organic light-emitting diodes (TADF OLEDs) compound 10-(dibenzo[a,c]phenazin-11-yl)-10H-phenoxazine (DPZ-PXZ) into type I photosensitizer 10-(dibenzo[a,c]phenazin-11-yl)-10H-phenothiazine (DPZ-PHZ) by strategically introducing sulfur atom in the photosensitizing core. The synthesized compound DPZ-PHZ exhibits aggregation-induced enhancement (AIE) and through-space charge transfer (TSCT) characteristics and g...
Source: Chemistry, an Asian Journal - February 25, 2024 Category: Chemistry Authors: Manpreet Singh Manoj Kumar Vandana Bhalla Source Type: research
Anodization as a scalable nanofabrication method to engineer mechanobactericidal nanostructures on complex geometries
Chem Asian J. 2024 Feb 25:e202400001. doi: 10.1002/asia.202400001. Online ahead of print.ABSTRACTBacterial contamination of implant surfaces is one of the primary causes of their failure, and this threat has been further exacerbated due to the emergence of drug-resistant bacteria. Nanostructured mechanobactericidal surfaces that neutralize bacteria via biophysical forces instead of traditional biochemical routes have emerged as a potential remedy against this issue. Here, we report on the bactericidal activity of titania nanotubes (TNTs) prepared by anodization, a well-established and scalable method. We investigate the di...
Source: Chemistry, an Asian Journal - February 25, 2024 Category: Chemistry Authors: Anindo Roy Sravan Reddy Kolipyak Kaushik Chatterjee Source Type: research
Boosting the Electrocatalytic Water Splitting Performance Using Hydrophilic Metal-Organic Framework
In this study, we employed a rapid and efficient microwave method to synthesize Metal-Organic Framework (MOF-303), which was subsequently embedded onto Palladium/Carbon (Pd/C) electrodes. The resulting hybrid material, Pd/C@MOF-303, was thoroughly characterized, and its performance in the Hydrogen Evolution Reaction (HER) was systematically investigated. The Pd/C@MOF-303 composite exhibited remarkable improvements in HER performance compared to the unmodified Pd/C electrode. At a benchmark current density of 10 mA cm-2, the overpotentials for Pd/C and Pd/C@MOF-303 were measured at 185 mV and 175 mV, respectively. This redu...
Source: Chemistry, an Asian Journal - February 25, 2024 Category: Chemistry Authors: Munzir Suliman Fatima Alarfaj Muhammad Usman Khaled M AlAqad Mohamed A Hussein Mahmoud Mohamed Abdelnaby Source Type: research
Stimuli-triggered Self-Assembly of Gold Nanoparticles: Recent Advances in Fabrication and Biomedical Applications
Chem Asian J. 2024 Feb 25:e202400015. doi: 10.1002/asia.202400015. Online ahead of print.ABSTRACTGold nanoparticles have been widely used in engineering, material chemistry, and biomedical applications owing to their ease of synthesis and functionalization, localized surface plasmon resonance (LSPR), great chemical stability, excellent biocompatibility, tunable optical and electronic property. In recent years, the decoration and modification of gold nanoparticles with small molecules, ligands, surfactants, peptides, DNA/RNA, and proteins have been systematically studied. In this review, we summarize the recent approaches o...
Source: Chemistry, an Asian Journal - February 25, 2024 Category: Chemistry Authors: Yan Zhao Chaoxiang Cui Guohua Fan Haibin Shi Source Type: research
Reactions of Heteroallenes with Salan-based Ti(IV) Complexes: A Joint Experimental and Computational Study
Chem Asian J. 2024 Feb 25:e202400165. doi: 10.1002/asia.202400165. Online ahead of print.ABSTRACTThe reaction of Ti(NMe2)4 with the salan ligand precursor H2N2O2H2 led to the formation of [(L*)Ti(NHMe2)2] (L* = N2O24-) that forms [(H2N2O2)TiCl2] upon reaction with two equiv. of Me3SiCl. [(L*)Ti(py)2] was obtained from the reaction of [Ti(NtBu)Cl2(py)3] with the sodium salt H2N2O2Na2. Treatment of [(L*)Ti(NHMe2)2] with two equiv. of tBuNCO led to the insertion of the isocyanate molecules into the Ti-Namido bonds with the formation of [{L*(N(tBu)CO)2}Ti]. Conversely, the reaction of [(H2N2O2)Ti(OiPr)2] with two equiv. of tBu...
Source: Chemistry, an Asian Journal - February 25, 2024 Category: Chemistry Authors: Joana Hip ólito Ricardo Meyrelles Boris Maryasin Luis G Alves Ana M Martins Source Type: research
