Article
Biochemistry & Molecular Biology
Sanda Nastasia Moldovean, Diana-Gabriela Timaru, Vasile Chis
Summary: The D2 dopamine receptor plays a crucial role in modulating dopamine release and radiopharmaceutical ligands are used to quantify dopaminergic pathways in the living human brain. This study used molecular dynamics simulations and QM calculations to investigate the interaction mechanisms and binding affinities between three synthetic compounds and the D2 receptor.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Pharmacology & Pharmacy
Francesco Petragnano, Irene Fasciani, Clotilde Mannoury la Cour, Benjamin di Cara, Gabriella Aloisi, Marco Carli, Shivakumar Kolachalam, Mario Rossi, Francesco Marampon, Marco Scarselli, Mark J. Millan, Roberto Maggio
Summary: This study investigates the affinity and activation of (+)-4-Propyl-9-hydroxynaphthoxazine on various monoamine receptors. It is found to have high affinity for hD(4.4), h5-HT1A, and h5-HT7 receptors, as well as hD(3) and hD(2L) receptors. It also strongly activates dopamine hD(3)-hD(2L) heterodimers. These findings are important for interpreting PET studies and may have implications for the treatment of Parkinson's disease and other disorders.
EUROPEAN JOURNAL OF PHARMACOLOGY
(2022)
Article
Biochemistry & Molecular Biology
Chia-Ju Hsieh, Aladdin Riad, Ji Youn Lee, Kristoffer Sahlholm, Kuiying Xu, Robert R. Luedtke, Robert H. Mach
Summary: [F-18]Fallypride and [F-18]Fluortriopride exhibit different properties in labeling the D3 receptor, with Fallypride able to bind under baseline conditions while FTP requires the depletion of synaptic dopamine. In silico studies suggest that FTP has a weaker interaction with the D3R's binding site compared to Fallypride, consistent with competition assay results. This study indicates the potential of in silico methods in predicting a small molecule's ability to compete with synaptic dopamine for binding to the D3R.
Article
Biochemistry & Molecular Biology
Xi Gu, Ying Wang, Hanxun Wang, Hairui Wu, Wei Li, Jian Wang, Ning Li
Summary: This study utilized computational methods to build the structure of ETAR and predict its binding patterns with antagonists, identifying potential ETAR antagonists. Through virtual screening of a Traditional Chinese Medicine database, six compounds with the best binding energies were screened out, providing new therapeutic approaches for treating PAH.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2021)
Review
Psychiatry
Vanja Mandic-Maravic, Roberto Grujicic, Luka Milutinovic, Ana Munjiza-Jovanovic, Milica Pejovic-Milovancevic
Summary: Autism spectrum disorders (ASD) are characterized by impairment in social communication and repetitive behaviors. The causes of ASD are complex, involving both genetic and environmental factors. Current treatments only target the non-specific symptoms, and no specific treatment for the core symptoms of ASD has been developed.
FRONTIERS IN PSYCHIATRY
(2022)
Article
Biochemistry & Molecular Biology
Celine Legros, Anne Rojas, Clemence Dupre, Chantal Brasseur, Isabelle Riest-Fery, Olivier Muller, Jean-Claude Ortuno, Olivier Nosjean, Sophie-Penelope Guenin, Gilles Ferry, Jean A. Boutin
Summary: D3/D2 sub-specificity is a complex problem to solve due to the lack of easy structural biology of G-protein coupled receptors. This study used directed mutagenesis and basic binding experiments to explore a rational approach for the discovery of highly specific D3 ligands over D2 ligands. Stable expression of receptors in HEK cells was used to construct mutants and chimeras of D2 and D3 receptors, and their binding characteristics were analyzed using standard binding conditions. The study demonstrated the feasibility and potential of the approach.
Article
Biochemistry & Molecular Biology
Boeun Lee, Michelle Taylor, Suzy A. Griffin, Tamara McInnis, Nathalie Sumien, Robert H. Mach, Robert R. Luedtke
Summary: The study showed that N-phenylpiperazine analogs can selectively bind to the human D3 dopamine receptor with significant D3 vs. D2 binding selectivity, potentially leading to the development of pharmacotherapeutics for levodopa-induced dyskinesia in patients with Parkinson's disease.
Article
Environmental Sciences
Wei-hao Yao, Ling-yun Mo, Liu-sen Fang, Li-tang Qin
Summary: A large number of antibiotics have been extensively used in various industries in recent years, which may lead to pollution in the aquatic environment and pose a threat to human health. This study aims to investigate the toxicity mechanism of five antibiotics on luciferase. Through a combination of toxicity testing, molecular docking, molecular dynamics, and binding free energy analysis, the researchers found that the toxicity and binding energy of the antibiotics were correlated. The shape compensation and specific interactions between the antibiotics and luciferase were identified as important factors in their toxicity. This research provides insights into the toxicity mechanisms of antibiotics and contributes to the risk assessment of antibiotic contaminants in the aquatic environment.
ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY
(2023)
Article
Biochemistry & Molecular Biology
Gizem Tatar, Tugba Taskin Tok, Bulent Ozpolat, A. Y. Mehmet
Summary: Protein kinases are successful drug targets, and eEF-2K has been identified as a potential therapeutic target for certain aggressive solid cancers. This study used modeling, docking analysis, and molecular dynamics simulations to understand the binding mechanism of eEF-2K with inhibitors, providing insights for the development of new selective and potential eEF-2K inhibitors.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2022)
Article
Biochemistry & Molecular Biology
Preeti Jha, Shubhra Chaturvedi, Ruchika Bhat, Nidhi Jain, Anil K. Mishra
Summary: The 5HT1A receptor is crucial in the treatment of depression and anxiety disorders, and the developed homology model shows promise in designing high-affinity probes for these neurological disorders.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2022)
Article
Biochemistry & Molecular Biology
Fabian Liessmann, Georg Kuenze, Jens Meiler
Summary: G protein-coupled receptors (GPCRs) undergo conformational changes in response to ligand binding, making them an important class of drug targets. To improve ligand docking and guide virtual screening experiments, researchers developed RosettaGPCRPocketSize, an algorithm that generates GPCR models with realistic binding pocket volumes.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Chemistry, Multidisciplinary
Yonghao Mi, Enliang Wang, Zack Dube, Tian Wang, A. Y. Naumov, D. M. Villeneuve, P. B. Corkum, Andre Staudte
Summary: Using near-infrared, femtosecond laser pulses and coincidence momentum imaging, it is found that the dominant channel after photoionization of a deuterium molecular dimer (D-2-D-2) is the ejection of a deuterium atom within a few hundred femtoseconds, leading to the formation of D-3(+). This pathway of D-3(+) formation from ultracold D-2-D-2 gas may provide insights into the high abundance of H-3(+) in the interstellar medium.
Article
Biochemistry & Molecular Biology
Syarifuddin Husain, Ruzianisra Mohamed, Khairul Bariyyah Abd Halim, Siti Syairah Mohd Mutalip
Summary: In this study, a computational approach was used to identify the protein model of BAP1 and its potential inhibitors. The study revealed the molecular mechanism by which BAP1 regulates cancer and its crystal structure. Docking and simulating experiments showed that rearrangement of specific residues and conformational switching of BAP1 occurred upon binding to ubiquitin. Screening results shortlisted two potential BAP1 inhibitors, and molecular dynamics simulations further confirmed the stability of the BAP1-FDA755 complex.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Biochemistry & Molecular Biology
Avinash Kumar, Vinay Kumar Singh, Arvind M. Kayastha
Summary: This study determined the three-dimensional structure of fenugreek α-amylase using homology modeling and analyzed its molecular basis and mode of action through molecular dynamics simulations and molecular docking. The study identified functional groupings and binding interactions between the enzyme and its substrate maltose. The research provides valuable insights into the atomic-level molecular underpinnings of α-amylase interaction with maltose.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Review
Pharmacology & Pharmacy
Gozde Yalcin-Ozkat
Summary: Cancer remains a leading cause of morbidity and mortality worldwide. Efforts to develop anticancer drugs focus on addressing multidrug resistance, with intensive studies using molecular modeling methods to identify new therapeutic molecules. While progress has been made in experimental studies on specific inhibitors for MDR efflux pumps, computational approaches have the potential to accelerate drug development processes.
DRUG RESISTANCE UPDATES
(2021)
Article
Biochemistry & Molecular Biology
Veronica Zingales, Sebastiano Alfio Torrisi, Gian Marco Leggio, Claudio Bucolo, Filippo Drago, Salvatore Salomone
Summary: D3R stimulation in mouse aorta specifically induces vasoconstriction, while D2R stimulation does not. This is in line with the higher expression level of D3R in the aorta. Residual vasoconstriction elicited by high concentration D3R agonist in D3R(-)/(-) or in the presence of D3R antagonist is likely unrelated to dopamine receptors.
Article
Biochemistry & Molecular Biology
Giovanni Giurdanella, Anna Longo, Loredana Salerno, Giuseppe Romeo, Sebastiano Intagliata, Gabriella Lupo, Alfio Distefano, Chiara Bianca Maria Platania, Claudio Bucolo, Giovanni Li Volti, Carmelina Daniela Anfuso, Valeria Pittala
Summary: VP13/126 exhibits remarkable pro-survival properties in hyperglycemia-stimulated corneal epithelial cells, promoting the Nrf2/HO-1 axis more effectively than DMF.
Article
Cell Biology
Chiara Burgaletto, Chiara Bianca Maria Platania, Giulia Di Benedetto, Antonio Munafo, Giovanni Giurdanella, Concetta Federico, Rosario Caltabiano, Salvatore Saccone, Federica Conti, Renato Bernardini, Claudio Bucolo, Giuseppina Cantarella
Summary: The study analyzed the expression pattern of miRNAs related to AD and AMD in the retina of 3xTg-AD mice, finding a central role of miR-155 in regulating apoptotic and inflammatory signaling pathways. Immunoneutralization of TNFSF10 preserved retinal tissue in 3xTg-AD mice, suggesting a potential therapeutic application for retinal degenerative disorders.
CELL DEATH & DISEASE
(2021)
Article
Pharmacology & Pharmacy
Federica Conti, Francesca Lazzara, Giovanni Luca Romano, Chiara Bianca Maria Platania, Filippo Drago, Claudio Bucolo
Summary: Caffeine can alleviate retinal inflammation, restore retinal cell barrier function, and maintain normal levels of brain-derived neurotrophic factor (BDNF) in the retina. These findings suggest that caffeine is a good candidate for combating inflammation in retinal diseases.
FRONTIERS IN PHARMACOLOGY
(2022)
Article
Instruments & Instrumentation
Elena Bellotti, Gabriella Contarini, Federica Geraci, Sebastiano Alfio Torrisi, Cateno Piazza, Filippo Drago, Gian Marco Leggio, Francesco Papaleo, Paolo Decuzzi
Summary: This study proposes the use of biodegradable microPlates for sustained release of risperidone to mitigate cognitive impairment in schizophrenia. The microPlates demonstrated slow release rates, and experiments on mice showed improved cognitive function with the use of risperidone microPlates compared to free risperidone. This suggests that risperidone-loaded microPlates are a promising platform for improving cognitive symptoms associated with schizophrenia.
DRUG DELIVERY AND TRANSLATIONAL RESEARCH
(2022)
Review
Pharmacology & Pharmacy
Chaiara Bianca Maria Platania, Filippo Drago, Claudio Bucolo
Summary: The activation of P2X7 receptor is implicated in the pathophysiology of various retinal age-related diseases, making it a potential pharmacological target for preventing these devastating conditions.
BIOCHEMICAL PHARMACOLOGY
(2022)
Article
Biochemistry & Molecular Biology
Agnese Filippello, Stefania Di Mauro, Alessandra Scamporrino, Sebastiano Alfio Torrisi, Gian Marco Leggio, Antonino Di Pino, Roberto Scicali, Maurizio Di Marco, Roberta Malaguarnera, Francesco Purrello, Salvatore Piro
Summary: The dysfunctions of intestinal cells in obesity and associated diabetes may be related to impaired intestinal cell development. Lipotoxicity affects the differentiation of specific intestinal cell types, including enterocytes, goblet cells, and CCK cells. These findings provide new targets for obesity and diabetes therapy.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Neurosciences
Alessandro Rodolico, Carmen Concerto, Alessia Ciancio, Spyridon Siafis, Laura Fusar-Poli, Carla Romano, Elisa Scavo, Antonino Petralia, Salvatore Salomone, Maria Signorelli, Stefan Leucht, Eugenio Aguglia
Summary: The study translated the GASS scale into Italian to assess the validity and feasibility of evaluating side effects reported by patients receiving antipsychotic drugs. The GASS showed modest structural validity and good internal consistency, but was not optimal in identifying side effects.
Article
Plant Sciences
Velia D'Agata, Agata Grazia D'Amico, Grazia Maugeri, Claudio Bucolo, Settimio Rossi, Salvatore Giunta
Summary: This study found that carnosol can protect retinal vascular endothelium from the damage caused by high glucose by activating the Nrf2/HO-1 signaling pathway. This suggests that carnosol may be a valuable drug for the treatment of diabetic retinopathy.
JOURNAL OF ASIAN NATURAL PRODUCTS RESEARCH
(2023)
Article
Nutrition & Dietetics
Justyna Godos, Marialaura Bonaccio, Wahidah H. Al-Qahtani, Wolfgang Marx, Melissa M. Lane, Gian Marco Leggio, Giuseppe Grosso
Summary: This study aimed to investigate the relationship between consumption of ultra-processed foods (UPFs) and depressive symptoms in younger Italian adults. The results showed that individuals with higher UPF consumption had a higher likelihood of having depressive symptoms. This association remained significant even after adjusting for potential confounding factors, indicating a potential link between UPF consumption and depressive symptoms in younger Italian individuals.
Article
Biochemistry & Molecular Biology
Martina Di Bartolomeo, Tibor Stark, Serena Di Martino, Fabio Arturo Iannotti, Jana Ruda-Kucerova, Giovanni Luca Romano, Martin Kuchar, Samuele Laudani, Petr Palivec, Fabiana Piscitelli, Carsten T. Wotjak, Claudio Bucolo, Filippo Drago, Vincenzo Di Marzo, Claudio D'Addario, Vincenzo Micale
Summary: Adolescent exposure to cannabinoids, such as THC, may increase the risk of psychosis in individuals exposed to perinatal insult. In this study, the researchers examined the effects of peripubertal THC exposure on rats that were also exposed to prenatal methylazoxymethanol acetate (MAM) or perinatal THC (pTHC). They found that the rats exposed to MAM or pTHC exhibited adult phenotypes relevant to schizophrenia, including social withdrawal and cognitive impairment. The researchers also observed changes in gene expression and DNA methylation, suggesting potential molecular mechanisms underlying these effects.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Biochemistry & Molecular Biology
Veronica Rivi, Cristina Benatti, Joan M. C. Blom, Luca Pani, Nicoletta Brunello, Filippo Drago, Francesco Papaleo, Filippo Caraci, Federica Geraci, Sebastiano Alfio Torrisi, Gian Marco Leggio, Fabio Tascedda
Summary: Cognitive impairment in schizophrenia is a challenging problem that hasn't been solved clinically or pharmacologically. Dysfunctional dysbindin and dopamine receptor D3 have been found to improve cognitive functions, but the underlying molecular mechanisms are not fully understood.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Review
Biochemistry & Molecular Biology
Samuele Laudani, Justyna Godos, Federica Martina Di Domenico, Ignazio Barbagallo, Cinzia Lucia Randazzo, Gian Marco Leggio, Fabio Galvano, Giuseppe Grosso
Summary: Hypertension and cardiovascular disease are major global causes of death, and increased oxidative stress and inflammation are associated with endothelial dysfunction. Anthocyanins, with their antioxidant and cardioprotective effects, have garnered significant interest, but their detection in blood serum is limited due to metabolism by gut microbiota. This review summarizes the main findings from clinical studies on the cardioprotective effects of anthocyanins, as well as the role of gut microbiota in their metabolism, bioavailability, and impact on microbiota composition. Further research is needed to clarify which molecules and doses of anthocyanins offer vascular benefits, while considering the crucial role of the microbiota.
Article
Neurosciences
Sebastiano A. Torrisi, Silvia Rizzo, Samuele Laudani, Alessandro Ieraci, Filippo Drago, Gian Marco Leggio
Summary: Several studies have shown that chronic stress has a negative effect on recognition memory, but the effects of acute stress on this cognitive ability have not been well studied. This study aimed to investigate the impact of acute stress on recognition memory consolidation in a sex-dependent manner. The results showed that acute stress did not affect memory performance in male and female mice immediately after training, but it altered memory performance after a 24-hour delay, with sex-dependent effects.
NEUROBIOLOGY OF STRESS
(2023)
Article
Chemistry, Medicinal
Salvatore Giunta, Agata Grazia D'Amico, Grazia Maugeri, Claudio Bucolo, Giovanni Luca Romano, Settimio Rossi, Chiara M. Eandi, Elisabetta Pricoco, Velia D'Agata
Summary: In the area of drug discovery, repurposing strategies are used to discover new uses of approved drugs. In this study, the effects of DMF on early injury associated with diabetic retinopathy were investigated. The results showed that DMF can counteract the inflammatory process and the oxidative response in diabetic retinopathy.