Marcin Hoffmann
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View article: Machine Learning Prediction of Enantioselectivity in Asymmetric Catalysis from Small, Curated Datasets: Case Studies in Magnesium-Catalyzed Epoxidation and Thia-Michael Addition
Machine Learning Prediction of Enantioselectivity in Asymmetric Catalysis from Small, Curated Datasets: Case Studies in Magnesium-Catalyzed Epoxidation and Thia-Michael Addition Open
Theoretical prediction of enantioselectivity for broad range of substrates in a given reaction has long been a formidable challenge, traditionally replaced by labor-intensive screening of multiple conditions. Until recently this remained a…
View article: Photopolymerization of Styrene–Naphthalenediimide Monomer: Formation of Pattern and Electrochromism
Photopolymerization of Styrene–Naphthalenediimide Monomer: Formation of Pattern and Electrochromism Open
The electrochromic naphthalenediimide (NDI) based monomer containing styrene pedant groups, which are capable of polymerization, was prepared, and the formation of its polymer via a photopolymerization reaction was described. Both the mono…
View article: Post–Column Guanosine Addition as a Screening Tool in the Search for Effective G–Quadruplex Binders—A Case Study of Achyrocline satureioides Phenolic Compounds
Post–Column Guanosine Addition as a Screening Tool in the Search for Effective G–Quadruplex Binders—A Case Study of Achyrocline satureioides Phenolic Compounds Open
Polyphenols make a numerous and diverse group of plant secondary metabolites exhibiting remarkable anticancer activities, often attributed to their G-quadruplex binding properties. Therefore, there is a need to develop a high–throughput sc…
View article: <i>gem</i>-Difluorovinyl and trifluorovinyl Michael acceptors in the synthesis of α,β-unsaturated fluorinated and nonfluorinated amides
<i>gem</i>-Difluorovinyl and trifluorovinyl Michael acceptors in the synthesis of α,β-unsaturated fluorinated and nonfluorinated amides Open
The incorporation of fluorine atoms within the structure of organic compounds is known to exert a significant impact on their electronic properties, thereby modulating their reactivity in diverse chemical transformations. In the context of…
View article: Preparation of T8 and double-decker silsesquioxane-based Janus-type molecules: molecular modeling and DFT insights
Preparation of T8 and double-decker silsesquioxane-based Janus-type molecules: molecular modeling and DFT insights Open
We present a methodology for the synthesis of inorganic-organic Janus-type molecules based on mono-T 8 and difunctionalized double-decker silsesquioxanes (DDSQs) via hydrosilylation reactions, achieving exceptionally high yields and select…
View article: Carbazole Derivatives Binding to Bcl-2 Promoter Sequence G-quadruplex
Carbazole Derivatives Binding to Bcl-2 Promoter Sequence G-quadruplex Open
In this study, we used ultraviolet-visible (UV-Vis), fluorescence, and circular dichroism (CD) techniques, as well as molecular modeling, to probe the interactions between carbazole derivatives and the G-quadruplex structure formed in the …
View article: Machine Learning Application for Medicinal Chemistry: Colchicine Case, New Structures, and Anticancer Activity Prediction
Machine Learning Application for Medicinal Chemistry: Colchicine Case, New Structures, and Anticancer Activity Prediction Open
In the contemporary era, the exploration of machine learning (ML) has gained widespread attention and is being leveraged to augment traditional methodologies in quantitative structure–activity relationship (QSAR) investigations. The princi…
View article: Artificial Intelligence in Decrypting Cytoprotective Activity under Oxidative Stress from Molecular Structure
Artificial Intelligence in Decrypting Cytoprotective Activity under Oxidative Stress from Molecular Structure Open
Artificial intelligence (AI) is widely explored nowadays, and it gives opportunities to enhance classical approaches in QSAR studies. The aim of this study was to investigate the cytoprotective activity parameter under oxidative stress con…
View article: Structural characterisation and pH-dependent preference of pyrrole cross-link isoforms from reactions of oxoenal with cysteine and lysine side chains as model systems
Structural characterisation and pH-dependent preference of pyrrole cross-link isoforms from reactions of oxoenal with cysteine and lysine side chains as model systems Open
In this study, we subjected 5,5-diethoxy-4-oxopent-2-enal (DOPE), a model amino acids cross-linking reagent, to reactions with N -acetylcysteine (Ac-Cys) and N α -acetyllysine (Ac-Lys), and identified three pyrrole cross-links. The compoun…
View article: Mechanism of Silylation of Vinyl Arenes by Hydrodisiloxanes Driven by Stoichiometric Amounts of Sodium Triethylborohydride—A Combined DFT and Experimental Study
Mechanism of Silylation of Vinyl Arenes by Hydrodisiloxanes Driven by Stoichiometric Amounts of Sodium Triethylborohydride—A Combined DFT and Experimental Study Open
The reactions of vinyl arenes with hydrodisiloxanes in the presence of sodium triethylborohydride were studied using experimental and computational methods. The expected hydrosilylation products were not detected because triethylborohydrid…
View article: Neural Networks in the Design of Molecules with Affinity to Selected Protein Domains
Neural Networks in the Design of Molecules with Affinity to Selected Protein Domains Open
Drug design with machine learning support can speed up new drug discoveries. While current databases of known compounds are smaller in magnitude (approximately 108), the number of small drug-like molecules is estimated to be between 1023 a…
View article: Design and Synthesis of New α-hydroxy β-fluoro/β-trifluoromethyl and Unsaturated Phosphonates from Carbohydrate-Derived Building Blocks via Pudovik and Horner–Wadsworth–Emmons Reactions
Design and Synthesis of New α-hydroxy β-fluoro/β-trifluoromethyl and Unsaturated Phosphonates from Carbohydrate-Derived Building Blocks via Pudovik and Horner–Wadsworth–Emmons Reactions Open
Herein, we present the application of fluorinated carbohydrate-derived building blocks for α-hydroxy β-fluoro/β-trifluoromethyl and unsaturated phosphonates synthesis. Pudovik and Horner–Wadsworth–Emmons reactions were applied to achieve t…
View article: Mechanochemical Synthesis of Fluorinated Imines
Mechanochemical Synthesis of Fluorinated Imines Open
A number of imines, including 12 new compounds, previously not reported in the literature, derived from variously fluorinated benzaldehydes and different anilines or chiral benzylamines were synthesized by a solvent-free mechanochemical me…
View article: Gas-Phase Internal Ribose Residue Loss from Mg-ATP and Mg-ADP Complexes: Experimental and Theoretical Evidence for Phosphate-Mg-Adenine Interaction
Gas-Phase Internal Ribose Residue Loss from Mg-ATP and Mg-ADP Complexes: Experimental and Theoretical Evidence for Phosphate-Mg-Adenine Interaction Open
Gas-phase decompositions of magnesium complexes with adenosine-5'-triphosphate (ATP) and adenosine-5'-diphosphate (ADP) were studied by using electrospray ionization-collision-induced dissociation-tandem mass spectrometry, in the negative …
View article: Naphthalene vs. Benzene as a Transmitting Moiety: Towards the More Sensitive Trifluoromethylated Molecular Probes for the Substituent Effects
Naphthalene vs. Benzene as a Transmitting Moiety: Towards the More Sensitive Trifluoromethylated Molecular Probes for the Substituent Effects Open
The application of DFT computational method (B3LYP/6-311++G(d,p)) to mono- and poly(CF3)substituted naphthalene derivatives helps to study changes in the electronic properties of these compounds under the influence of 11 substituents (-Br,…
View article: Hydrogermylation initiated by trialkylborohydrides: a living anionic mechanism
Hydrogermylation initiated by trialkylborohydrides: a living anionic mechanism Open
Sodium trialkylborohydrides were found to be selective catalysts for the hydrogermylation of aromatic alkenes. Addition of phenylgermane and diphenylgermane in the presence of 10 mol% of NaHB(sec-Bu)3 proceeded in a highly selective manner…
View article: On the stabilization of organic peroxides by plasticizers: Quantum chemical study on interactions of 2,2-dihydroperoxybutane with dimethyl Phthalate
On the stabilization of organic peroxides by plasticizers: Quantum chemical study on interactions of 2,2-dihydroperoxybutane with dimethyl Phthalate Open
In this paper we would present our studies how organic peroxides are being stabilized by plasticizers used in manufacturing of organic peroxides as polymerization initiators etc. As an exemplary system, interactions between 2,2-dihydropero…
View article: Hydrogermylation initiated by trialkylborohydrides: a living anionic mechanism
Hydrogermylation initiated by trialkylborohydrides: a living anionic mechanism Open
A trialkylborohydide-initiated hydrogermylation of aromatic alkenes is reported along with a DFT-supported mechanism following the course of a ‘living’ process.
View article: Reducing SARS-CoV-2 pathological protein activity with small molecules
Reducing SARS-CoV-2 pathological protein activity with small molecules Open
Coronaviruses are dangerous human and animal pathogens. The newly identified coronavirus SARS-CoV-2 is the causative agent of COVID-19 outbreak, which is a real threat to human health and life. The world has been struggling with this epide…
View article: CCDC 2017219: Experimental Crystal Structure Determination
CCDC 2017219: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2017220: Experimental Crystal Structure Determination
CCDC 2017220: Experimental Crystal Structure Determination Open
View article: CCDC 2017218: Experimental Crystal Structure Determination
CCDC 2017218: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2017217: Experimental Crystal Structure Determination
CCDC 2017217: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2017216: Experimental Crystal Structure Determination
CCDC 2017216: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Mononuclear gold(<scp>iii</scp>) complexes with diazanaphthalenes: the influence of the position of nitrogen atoms in the aromatic rings on the complex crystalline properties
Mononuclear gold(<span>iii</span>) complexes with diazanaphthalenes: the influence of the position of nitrogen atoms in the aromatic rings on the complex crystalline properties Open
The [AuCl3(benzodiazine)] complexes form centrosymmetric crystals, while the [AuCl3(naphthyridine)] complexes assemble into non-centrosymmetric aggregates, making them potential alternatives for advanced nonlinear opt…
View article: CSD 1867581: Experimental Crystal Structure Determination
CSD 1867581: Experimental Crystal Structure Determination Open
An entry from the Inorganic Crystal Structure Database, the world’s repository for inorganic crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely availabl…
View article: CCDC 1865884: Experimental Crystal Structure Determination
CCDC 1865884: Experimental Crystal Structure Determination Open
View article: CCDC 1865886: Experimental Crystal Structure Determination
CCDC 1865886: Experimental Crystal Structure Determination Open
View article: CCDC 1892376: Experimental Crystal Structure Determination
CCDC 1892376: Experimental Crystal Structure Determination Open
View article: CCDC 1865883: Experimental Crystal Structure Determination
CCDC 1865883: Experimental Crystal Structure Determination Open