Article
Virology
Irene Visos-Varela, Maruxa Zapata-Cachafeiro, Samuel Pintos-Rodriguez, Rosendo Bugarin-Gonzalez, Francisco Javier Gonzalez-Barcala, Maria T. Herdeiro, Maria Pineiro-Lamas, Adolfo Figueiras, Angel Salgado-Barreira
Summary: This study evaluates the effect of statin use on patients with COVID-19 and finds that chronic use of atorvastatin and simvastatin is associated with a decreased risk of hospitalization, mortality, and susceptibility to the virus.
JOURNAL OF MEDICAL VIROLOGY
(2023)
Article
Pharmacology & Pharmacy
Doaa Mohamed, Dalia Alaa El-Din Aly El-Waseef, Enas S. Nabih, Omnyah A. El-Kharashi, Hanaa F. Abd El-Kareem, Hebatallah H. Abo Nahas, Basel A. Abdel-Wahab, Yosra A. Helmy, Samar Zuhair Alshawwa, Essa M. Saied
Summary: Alcoholism and statin therapy may impair cognitive function, while acetylsalicylic acid (ASA) can provide protection. This study demonstrated that ASA can reduce inflammation and neuronal damage, improving cognitive function, as revealed by experimental and molecular simulation studies.
Article
Chemistry, Physical
Luisa Duque, Gabriel Guerrero, Jhon H. Colorado, Julian A. Restrepo, Ederley Velez
Summary: In this study, quantum chemical calculations were used to describe the molecular properties and clarify the antioxidant mechanism of Atorvastatin and its metabolites. The results suggest that Atorvastatin and its metabolites have favorable antioxidant abilities, mainly through sequential proton loss electron transfer (SPLET).
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2022)
Article
Pharmacology & Pharmacy
Carmen Gloria Ubilla, Yalena Prado, Jeremy Angulo, Ignacio Obreque, Isis Paez, Nicolas Saavedra, Kathleen Saavedra, Tomas Zambrano, Luis A. Salazar
Summary: The study found that in patients with hypercholesterolemia, plasma miRNA-30c-5p and miRNA-29b-3p are overexpressed, and after atorvastatin treatment, three extracellular miRNAs significantly increased, with miRNA-33b-5p showing more than 37-fold increase.
FRONTIERS IN PHARMACOLOGY
(2021)
Article
Multidisciplinary Sciences
Madalina Oprica, Miruna Iota, Monica Daescu, Szilard N. Fejer, Catalin Negrila, Mihaela Baibarac
Summary: The study reports the photodegradation process of atorvastatin calcium (ATC) depending on different factors, including excipients, phosphate buffer, and hydrolysis reaction. The novelty of the work lies in monitoring ATC photodegradation through photoluminescence (PL). Exposure of ATC to UV light in solid state induces photo-oxygenation reactions leading to compounds with a higher share of C=O bonds compared to the original ATC.
SCIENTIFIC REPORTS
(2021)
Article
Pharmacology & Pharmacy
Jin-Woo Park, Jong-Min Kim, Hwa-Young Lee, Jihyeon Noh, Kyoung-Ah Kim, Ji-Young Park
Summary: This study evaluated the pharmacogenetic effects of SLCO1B1 and CYP3A5 genetic polymorphisms on the pharmacokinetics of atorvastatin and its active metabolite. The results showed that SLCO1B1 c.521T>C and CYP3A5*3 polymorphisms affect the Cmax and AUC values of atorvastatin. Additionally, individuals with SLCO1B1 c.521TT genotype and CYP3A5*3 carriers have higher systemic exposure to atorvastatin and its metabolite.
Article
Crystallography
Alfonso Castineiras, Antonio Frontera, Isabel Garcia-Santos, Josefa M. Gonzalez-Perez, Juan Niclos-Gutierrez, Rocio Torres-Iglesias
Summary: In this study, cocrystals of DL-2-Hydroxy-2-phenylacetic acid with pyridinecarboxamide isomers were prepared and characterized. The crystal structures showed the importance of hydrogen bonding and pi-pi stacking interactions in the stability of the cocrystals. The thermal stability and other physicochemical properties of the cocrystals were also evaluated and compared to the pure coformers.
Article
Urology & Nephrology
Linda K. Rushworth, Carolyn Loveridge, Mark Salji, Martin MacLeod, Ernest Mui, David Sumpton, Matthew Neilson, Ann Hedley, Laura Alexander, Elaine McCartney, Rachana Patel, Jan Wallace, Christian Delles, Rob Jones, Hing Y. Leung
Summary: The SPECTRE study provides evidence that statins may have a therapeutic effect on CRPC, with early signs of disease stabilization. Metabolomics analysis suggests that altered tryptophan metabolism may be associated with the tumor response to statins.
Article
Chemistry, Physical
Alexander Petrov, Ilya D. Dergachev
Summary: The study conducted DFT calculations on the reactions of disulfides with Pt(II) ions in aqueous media, predicting oxidative addition reactions to form thiolate complexes of Pt(IV)- [PtCl4(S-R)(2)]. A theoretical model was proposed to rationalize experimental data on Pt(II) interactions with homological disulfides, and the role of explicit solvation in reactions was investigated. The stability of S,S'-binuclear disulfide complexes was found to correlate with the redistribution of charges on sulfur atoms, with MN15 and PBE0 functionals compared for equilibrium constants calculation.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2022)
Review
Oncology
Zahra Shaghaghi, Maryam Alvandi, Soghra Farzipour, Mohammad Reza Dehbanpour, Sahar Nosrati
Summary: Cancer is a challenging disease, and various methods are available to combat cancer cells. The lipid-lowering drug atorvastatin has shown potential for cancer treatment.
Review
Cardiac & Cardiovascular Systems
Alaa Rahhal, Fadi Khir, Bassant Orabi, Salma Chbib, Osama Al-Khalaila, Mohamed Salah Abdelghani, Omnia Osman, Amr Azzam Ashour, Mohammad Al-Awad, Ahmed Mahfouz, Ahmed Awaisu, Amer Hussien Aljundi, Yaser Alahmad, Sumaya Alyafei, Abdul Rahman Arabi
Summary: This study compared the effectiveness and safety of rosuvastatin and atorvastatin, two high-intensity statins, in patients with acute coronary syndrome. The results showed that there were no significant differences in cardiovascular outcomes and safety between the two drugs at 1 month and 12 months of follow-up.
CURRENT PROBLEMS IN CARDIOLOGY
(2022)
Article
Multidisciplinary Sciences
Ninoslava Lalatovic, Masa Zdralevic, Tanja Antunovic, Snezana Pantovic
Summary: This study aimed to investigate the association between polymorphisms in the ABCB1 gene and statin-associated muscle symptoms (SAMS). The results showed that certain genotypes and diplotypes of ABCB1 were associated with a higher risk of SAMS. Additionally, a family history of cardiovascular disease was found to be a risk factor for SAMS. ABCB1 genotyping has the potential to be a valuable tool in identifying high-risk patients in clinical practice.
SCIENTIFIC REPORTS
(2023)
Article
Chemistry, Multidisciplinary
Nguyen Minh Thong, Mai Van Bay, Quan V. V. Vo, Tran Duc Manh, Pham Cam Nam
Summary: This study used computational methods to investigate the multitarget mechanisms of 5-hydroxy ferulic acid in preventing cancer. The results showed that 5-hydroxy ferulic acid has strong antiradical activity and can form stable complexes with Cu(II) ions. It also exhibited effective inhibition of the thymidylate synthase enzyme. Based on these findings, 5-hydroxy ferulic acid may be a promising cancer treatment.
Article
Biochemistry & Molecular Biology
Chiara Macchi, Veronica Bonalume, Maria Francesca Greco, Marta Mozzo, Valentina Melfi, Cesare R. Sirtori, Valerio Magnaghi, Alberto Corsini, Massimiliano Ruscica
Summary: The study evaluated the impact of high dose atorvastatin on skeletal muscle mitochondrial activity and exercise performance in atherosclerosis mouse model. The results showed that atorvastatin reduced muscle mitochondrial biogenesis and ATP production, and affected the responsiveness of mechanoceptive and nociceptive fibers.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Oncology
Abdullah K. Altwairgi, Waleed A. Alghareeb, Fouad H. AlNajjar, Hussain Alhussain, Eyad Alsaeed, Ali Abdullah O. Balbaid, Sadeq Aldanan, Yasser Orz, Abdullah A. Alsharm
Summary: This study evaluated the efficacy of atorvastatin in combination with standard therapy in patients with glioblastoma, finding that atorvastatin did not improve 6-month progression-free survival, but high low-density lipoprotein levels were associated with poor cancer-related outcomes.
INVESTIGATIONAL NEW DRUGS
(2021)
Review
Pharmacology & Pharmacy
Donata Pluskota-Karwatka, Marcin Hoffmann, Jan Barciszewski
Summary: Coronaviruses, including the newly identified SARS-CoV-2, are dangerous pathogens posing a threat to human health. Repositioning existing drugs is an effective way to combat emergency infectious disease outbreaks. Natural products such as curcumin and cannabidiol show promise as potential anti-SARS-CoV-2 agents.
JOURNAL OF PHARMACEUTICAL ANALYSIS
(2021)
Article
Physics, Atomic, Molecular & Chemical
Malgorzata Kasperkowiak, Michalina Durnik, Wojciech Jankowski, Marcin Hoffmann, Blazej Gierczyk, Rafal Franski
Summary: Alkali metal chloroaurates(III) were analyzed using laser desorption ionization mass spectrometry, revealing unusual ions [MAu2Cl5](-) with unprecedented Au(I)-Au(II) interactions in the clusters, as indicated by the spectra of metastable ions and quantum mechanics calculations.
EUROPEAN JOURNAL OF MASS SPECTROMETRY
(2021)
Article
Chemistry, Multidisciplinary
Rafal Franski, Anna Kus, Wojciech Jankowski, Marcin Hoffmann
Summary: Under electrospray ionization conditions, a diclofenac-gold complex [DIC-H+AuCl3](-) was generated in the gas phase. By subjecting this complex to collision-induced dissociation, the loss of [DIC](.) radical occurred, forming the open shell anion [AuCl3](-) with high efficiency, similar to the behavior of diclofenac complexes with metals like Fe(III) and Cu(II). Although the process of Au(III)-> Au(II) is uncommon, it was observed in this study.
Article
Chemistry, Physical
Wojciech Jankowski, Renata Dlugosz, Brunon Pruski, Henryk Koroniak, Marcin Hoffmann
Summary: In this paper, we present a study on how plasticizers stabilize organic peroxides in the manufacturing process, particularly as polymerization initiators. Using the system of 2,2-dihydroperoxybutane and dimethyl phthalate, which is already approved for commercial use, we examine the interactions between a plasticizer and the peroxide. Our quantum chemical study reveals that the interaction energy promotes the formation of a supramolecular system.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Biochemical Research Methods
Magdalena Franska, Olga Stezycka, Wojciech Jankowski, Marcin Hoffmann
Summary: The gas-phase decompositions of magnesium complexes with ATP and ADP were studied, and a strong phosphate-Mg-adenine interaction was observed. This interaction may also be important for biological processes.
JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
(2022)
Article
Biochemistry & Molecular Biology
Karolina Ciesielska, Marcin Hoffmann, Maciej Kubicki, Donata Pluskota-Karwatka
Summary: A solvent-free mechanochemical method was used to synthesize a number of imines, including 12 new compounds. The method resulted in short reaction times, high yields, and has potential for large-scale synthesis. It also contributes to environmental protection. The method is versatile and can be applied to the synthesis of chiral benzylamines and similar amines.
Article
Biochemistry & Molecular Biology
Adam Sokol, Henryk Koroniak, Marcin Hoffmann, Tomasz Siodla
Summary: This study investigates the impact of mono- and poly(CF3)substituted naphthalene derivatives on the electronic properties of these compounds using the DFT computational method. The findings demonstrate that the poly(CF3)substituted derivatives of naphthalene are the most sensitive molecular probes for studying substituent effects in the aromatic system.
Article
Biochemistry & Molecular Biology
Monika Bilska-Markowska, Wojciech Jankowski, Marcin Hoffmann, Marcin Kazmierczak
Summary: In this study, we applied fluorinated carbohydrate-derived building blocks for the synthesis of alpha-hydroxy beta-fluoro/beta-trifluoromethyl and unsaturated phosphonates. Pudovik and Horner-Wadsworth-Emmons reactions were used to achieve this goal. The proposed pathway of the key reactions was supported by experimental results and quantum chemical calculations. The structures of the products were determined by spectroscopic and spectrometric techniques. Based on our findings, we conclude that the progress of the Pudovik and HWE reactions is influenced by acidic protons present in the molecules.
Article
Biochemistry & Molecular Biology
Damian Nowak, Rafal Adam Bachorz, Marcin Hoffmann
Summary: Drug design with machine learning support can accelerate the discovery of new drugs. Molecular docking algorithms can aid in new drug development by filtering out poor drug-receptor complexes. Artificial intelligence can efficiently explore new chemical spaces and propose new structures.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Biochemistry & Molecular Biology
Mateusz Nowicki, Maciej Zaranek, Magdalena Grzelak, Piotr Pawluc, Marcin Hoffmann
Summary: The reactions of vinyl arenes with hydrodisiloxanes in the presence of sodium triethylborohydride were studied. The catalytic activity of triethylborohydrides observed in previous studies was not detected, and instead, the product of formal silylation with dimethylsilane was identified. The reaction mechanism, including the conformational freedom of intermediates and the potential energy hypersurface cross sections, was described in detail, and a simple way to restore the catalytic character of the transformation was identified and explained. This study demonstrates the application of a transition-metal-free catalyst in the synthesis of silylation products, replacing flammable gaseous reagents with a more convenient silane surrogate.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Biochemistry & Molecular Biology
Malwina Munko, Karolina Ciesielska, Marcin Hoffmann, Donata Pluskota-Karwatka
Summary: In this study, three pyrrole cross-links were identified by subjecting 5,5-diethoxy-4-oxopent-2-enal (DOPE) to reactions with N-acetylcysteine (Ac-Cys) and N-α-acetyllysine (Ac-Lys). The structures of the compounds were determined using spectrometric and spectroscopic methods, including 2D NMR experiments. The use of 2D NMR spectroscopy was crucial in determining the position of substituents in the pyrrole rings. The obtained data can aid similar studies on amino acids modifications induced by bifunctional carbonyl compounds.
Article
Chemistry, Multidisciplinary
Maciej Zaranek, Mateusz Nowicki, Piotr Andruszak, Marcin Hoffmann, Piotr Pawluc
Summary: Sodium trialkylborohydrides were confirmed as selective catalysts for hydrogermylation of aromatic alkenes. Addition of phenylgermane and diphenylgermane in the presence of 10 mol% NaHB(sec-Bu)3 showed high selectivity, producing beta-germylated products, in contrast to the hydrosilylation process. DFT calculations supported the mechanism proceeding through a trisubstituted germanide anion attacking the terminal vinyl carbon.
CHEMICAL COMMUNICATIONS
(2022)
Article
Multidisciplinary Sciences
Donata Pluskota-Karwatka, Marcin Hoffmann
Summary: Statins are commonly used drugs that are sensitive to light exposure, which can lead to drug degradation and loss of therapeutic activity. Understanding the molecular mechanisms of the effects of light on statins is crucial for evaluating the associated photobiological risks. Additionally, the pH sensitivity of statins and the interconversion mechanisms between their active and inactive forms should be considered for understanding the drugs' activity and structural differences.
PHYSICAL SCIENCES REVIEWS
(2021)
Article
Chemistry, Organic
Mateusz Nowicki, Krzysztof Kucinski, Grzegorz Hreczycho, Marcin Hoffmann
Summary: The paper examines catalyst-free and KF-mediated hydroboration of carbonyl compounds using quantum-chemical methods, comparing computational and experimental results to provide accurate descriptions of reaction mechanisms. By selecting the most applicable theoretical approach, more complex pathways are explored, revealing multi-pathway, overlapping catalytic cycles. The study revisits the mechanism of solvent-free, catalyst-free hydroboration of aldehydes, leading to a new perspective on the energetically favored multi-molecular cascade of hydride transfers.
ORGANIC & BIOMOLECULAR CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Biljana D. Glisic, Beata Warzajtis, Marcin Hoffmann, Urszula Rychlewska, Milos I. Djuran
Article
Chemistry, Organic
Faiza Diaba, Gisela Trenchs
Summary: The first violet light-mediated synthesis of gamma- and delta-lactams from N-alkenyl trichloroacetamides is reported in this paper. The reactions are conducted in tetrahydrofuran or 2-methyltetrahydrofuran as the sole solvent without catalysts or additives, under non-anhydrous conditions in an air atmosphere where the solvent serves as the radical initiator.
ORGANIC & BIOMOLECULAR CHEMISTRY
(2024)
Article
Chemistry, Organic
Feroze Hussain, Sajjad Ahmed, Ashiq Hussain Padder, Qazi Naveed Ahmed
Summary: This study reports a novel and efficient one-pot synthesis method for mixed phosphorotrithioates, which does not require supplementary additives and shows broad applicability.
ORGANIC & BIOMOLECULAR CHEMISTRY
(2024)
Article
Chemistry, Organic
Hyunjin Oh, Ikyon Kim
Summary: A new 1,2,4-triazole-pyrrolo[1,2-a]pyrazine hybrid system, 6-acylpyrrolo[1,2-a][1,2,4]triazolo[5,1-c]pyrazine, was synthesized using a catalyst-free method. This method involved sequential exposure of pyrrole-2-carbonitrile-derived substrates to DMF-DMA and acyl hydrazide, resulting in the formation of acylated pyrazine and 1,2,4-triazole rings, enabling the installation of various substituents at specific positions on the core skeleton.
ORGANIC & BIOMOLECULAR CHEMISTRY
(2024)
Article
Chemistry, Organic
Ming Yan, Si-fan Wang, Yong-po Zhang, Jin-zhong Zhao, Zhuo Tang, Guang-xun Li
Summary: Here we developed an efficient photocatalytic approach for the convenient preparation of sulfinamides. The reaction allows for the gram-scale preparation of sulfinamides and the one-pot synthesis of various sulfonyl amides.
ORGANIC & BIOMOLECULAR CHEMISTRY
(2024)
Article
Chemistry, Organic
Farzaneh Bandehali-Naeini, Zahra Tanbakouchian, Noushin Farajinia-Lehi, Nicolas Mayer, Morteza Shiri, Martin Breugst
Summary: Two tandem catalytic systems were developed for the synthesis of novel 3,4-disubstituted maleimides using the same Ugi adducts. Different maleimide structures can be synthesized using either Pd or Cu catalysis.
ORGANIC & BIOMOLECULAR CHEMISTRY
(2024)
Article
Chemistry, Organic
Tanya Raghava, Anjan Chattopadhyay, Subhadeep Banerjee, Nivedita Sarkar
Summary: Amine substitution of two ortho fluorine atoms of tetrafluoroterephthalonitrile through SNAr chemistry is easily achievable. But further fluorine substitution is only possible under forcing conditions, yielding valuable fluorophores for bioimaging.
ORGANIC & BIOMOLECULAR CHEMISTRY
(2024)
Review
Chemistry, Organic
Anju Chadha, Santosh Kumar Padhi, Selvaraj Stella, Sowmyalakshmi Venkataraman, Thangavelu Saravanan
Summary: Alcohol dehydrogenases are enzymes that use cofactors for oxidation or reduction reactions of alcohols or carbonyl compounds. They are utilized in green chemistry and have applications in the production of pharmaceuticals. Recombinant enzymes have solved the challenge of producing purified enzymes in large quantities. Engineered alcohol dehydrogenases have been used in asymmetric synthesis in industry. Various methods have been established for regenerating expensive cofactors to make the enzymatic process more efficient and economically viable.
ORGANIC & BIOMOLECULAR CHEMISTRY
(2024)