Review
Chemistry, Multidisciplinary
Marco Bertolini, Man Sing Wong, Lorena Mendive-Tapia, Marc Vendrell
Summary: T cells play crucial roles in adaptive response and tissue homeostasis in the immune system. Smart probes, including small molecule fluorophores and nanoconstructs, have been developed to image T cells in tumors and inflammation sites by targeting metabolic and enzymatic biomarkers as well as specific surface receptors. This review summarizes recent advancements in the design, synthesis, and application of smart probes for imaging T cells, and discusses their use in monitoring T cell response to anti-cancer immunotherapies.
CHEMICAL SOCIETY REVIEWS
(2023)
Article
Chemistry, Analytical
Ratnamala Mandal, Pierce Pham, Christian Hilty
Summary: SABRE technique enhances NMR signals of small molecules by using a purpose-designed reporter ligand to measure biomolecular interactions, screen ligands, and determine dissociation constants.
ANALYTICAL CHEMISTRY
(2022)
Article
Biology
Shu Zhou, Pontus Pettersson, Markus L. Bjorck, Hannah Dawitz, Peter Brzezinski, Lena Maler, Pia adelroth
Summary: This study presents the NMR solution structure of Cox13, revealing its dimer formation in detergent micelles mainly induced by hydrophobic interactions. The analysis of chemical shift changes upon ATP addition indicates ATP binding at a conserved region of the C terminus with considerable conformational flexibility. Overall, the results suggest that the ATP interaction may inhibit the catalytic activity of CytcO and provide insights into how ATP regulates mitochondrial respiration.
Article
Chemistry, Multidisciplinary
Francois-Xavier Cantrelle, Emmanuelle Boll, Lucile Brier, Danai Moschidi, Sandrine Belouzard, Valerie Landry, Florence Leroux, Frederique Dewitte, Isabelle Landrieu, Jean Dubuisson, Benoit Deprez, Julie Charton, Xavier Hanoulle
Summary: The study utilized NMR spectroscopy to analyze the conformation of the main protease (3CLp) of SARS-CoV-2 and conducted fragment-based screening to identify inhibitors. This research sheds light on the development of potent 3CLp inhibitors.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Multidisciplinary
Francesca Vasile, Francesca Lavore, Silvia Gazzola, Chiara Vettraino, Emilio Parisini, Umberto Piarulli, Laura Belvisi, Monica Civera
Summary: Cadherins promote cell-cell adhesion and have broad physiological effects on tissue organization and homeostasis. Dysregulation of cadherins contributes to cancer progression and metastasis. Targeting the cadherin adhesive interface with small-molecule antagonists has potential therapeutic and diagnostic value.
FRONTIERS IN CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Hannes Berg, Maria A. Wirtz Martin, Nadide Altincekic, Islam Alshamleh, Jasleen Kaur Bains, Julius Blechar, Betul Ceylan, Vanessa de Jesus, Karthikeyan Dhamotharan, Christin Fuks, Santosh L. Gande, Bruno Hargittay, Katharina F. Hohmann, Marie T. Hutchison, Sophie Marianne Korn, Robin Krishnathas, Felicitas Kutz, Verena Linhard, Tobias Matzel, Nathalie Meiser, Anna Niesteruk, Dennis J. Pyper, Linda Schulte, Sven Trucks, Kamal Azzaoui, Marcel J. J. Blommers, Yojana Gadiya, Reagon Karki, Andrea Zaliani, Philip Gribbon, Marcius da Silva Almeida, Cristiane Dinis Anobom, Anna L. Bula, Matthias Butikofer, Icaro Putinhon Caruso, Isabella Caterina Felli, Andrea T. Da Poian, Gisele Cardoso de Amorim, Nikolaos K. Fourkiotis, Angelo Gallo, Dhiman Ghosh, Francisco Gomes-Neto, Oksana Gorbatyuk, Bing Hao, Vilius Kurauskas, Lauriane Lecoq, Yunfeng Li, Nathane Cunha Mebus-Antunes, Miguel Mompean, Thais Cristtina Neves-Martins, Marti Ninot-Pedrosa, Anderson S. Pinheiro, Letizia Pontoriero, Yulia Pustovalova, Roland Riek, Angus J. Robertson, Marie Jose Abi Saad, Miguel A. Trevino, Aikaterini C. Tsika, Fabio C. L. Almeida, Ad Bax, Katherine Henzler-Wildman, Jeffrey C. Hoch, Kristaps Jaudzems, Douglas Laurents, Julien Orts, Roberta Pierattelli, Georgios A. Spyroulias, Elke Duchardt-Ferner, Jan Ferner, Boris Furtig, Martin Hengesbach, Frank Lohr, Nusrat Qureshi, Christian Richter, Krishna Saxena, Andreas Schlundt, Sridhar Sreeramulu, Anna Wacker, Julia E. Weigand, Julia Wirmer-Bartoschek, Jens Wohnert, Harald Schwalbe
Summary: This study explores novel drug design against SARS-CoV-2 through NMR screening and computational mapping. They identified multiple molecules that bind to SARS-CoV-2 proteins and studied their structural and chemical properties, providing new insights for drug development.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Multidisciplinary
Fei Zhao, Zhihao Zhu, Linshan Xie, Feng Luo, Huixia Wang, Yanli Qiu, Weiling Luo, Fang Zhou, Dongxiang Xue, Zhihui Zhang, Tian Hua, Dong Wu, Zhi-Jie Liu, Zhiping Le, Houchao Tao
Summary: Detergents are commonly used in membrane protein studies, but the limited diversity of traditional detergents restricts their applications to structurally distinct proteins. In this study, the authors report the cross-conjugation of two series of monomeric detergents to construct a library of dimeric detergents for a wider range of applications. Optimum detergents were identified through systematic evaluation and hybrid detergents enabled high-quality studies of different proteins. The findings suggest that the use of cross-coupling chemistries can greatly expand the diversity of detergents for future studies on membrane proteins.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Chemistry, Analytical
Rong Tan, Yueju Wang, Xiaona Mi, Huiling Li, Yifeng Tu
Summary: This study presents a novel dual-screening sensing strategy based on specific aptamer recognition and mesoporous silica membrane (MSM) nano-sieving for the detection of A/3, which enhances the specificity and sensitivity of detection, aiding in monitoring the occurrence and development of Alzheimer's disease.
SENSORS AND ACTUATORS B-CHEMICAL
(2022)
Article
Chemistry, Medicinal
Zhi Yuan Kok, Leigh A. Stoddart, Sarah J. Mistry, Tamara A. M. Mocking, Henry F. Vischer, Rob Leurs, Stephen J. Hill, Shailesh N. Mistry, Barrie Kellam
Summary: This study reports a series of high-affinity H1R fluorescent ligands, which overcome the limitations of linker SAR by incorporating a BODIPY 630/650-based fluorophore, and successfully visualizes HA at a concentration of 10 nM using confocal microscopy.
JOURNAL OF MEDICINAL CHEMISTRY
(2022)
Article
Biochemical Research Methods
Haipeng Jiang, Yang Liu, Jian Guo
Summary: The study introduces an accurate and efficient strategy for discovering ligands from natural product extracts using NMR technology, which involves pre-purified subfraction libraries for screening, separation, and structural identification of biologically active components.
PHYTOCHEMICAL ANALYSIS
(2021)
Article
Cell Biology
Stefan Gaussmann, Mohanraj Gopalswamy, Maike Eberhardt, Maren Reuter, Peijian Zou, Wolfgang Schliebs, Ralf Erdmann, Michael Sattler
Summary: In this study, the membrane interactions of PEX5 and PEX14 NTDs were characterized in vitro using membrane mimicking bicelles and nanodiscs, revealing weak interaction of PEX14 NTD with bicelles and multiple interaction sites of PEX5 NTD involving amphipathic alpha-helical regions. Interestingly, the interaction between PEX5 and PEX14 NTDs was found to be largely unaffected by the presence of the membrane, suggesting that docking of PEX5 to PEX14 at the membrane does not reduce the overall binding affinity between the two proteins in the assembly of the peroxisome translocon.
FRONTIERS IN CELL AND DEVELOPMENTAL BIOLOGY
(2021)
Article
Biochemistry & Molecular Biology
Abhijeet Dhulap, Paromita Banerjee
Summary: Tuberculosis remains a major global threat, and the mutating nature of mycobacteria makes it challenging to design drugs that can target both non-mutating and mutating forms of the disease. In this study, researchers identified the Mycobacterial membrane protein Large 3 (MmpL3) transporter as a key target for inhibiting tuberculosis. They used a virtual screening workflow, molecular docking studies, and molecular dynamic simulations to find potential inhibitors against MmpL3.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2022)
Article
Biophysics
Sa Xiao, Keshuai Shang, Lei Zhang, Wenjuan Li, Xia Wang
Summary: In this study, a novel biosensor based on AlpB was constructed to successfully identify six anti-biofilm drugs and evaluate their sensitivity and action intensity when binding to AlpB. Molecular docking results suggested that these drugs may exert their anti-biofilm effects by binding to the conserved region of AlpB protein.
BIOSENSORS & BIOELECTRONICS
(2022)
Article
Biochemistry & Molecular Biology
Ameeq Ul Mushtaq, Jorgen Aden, Tobias Sparrman, Mattias Hedenstrom, Gerhard Grobner
Summary: The study introduces a novel NMR-based approach to investigate the function of Bcl-2 protein, providing a new avenue for the identification of promising Bcl-2 inhibitors.
Article
Multidisciplinary Sciences
Moustafa T. Mabrouk, Kevin Chiem, Edurne Rujas, Wei-Chiao Huang, Dushyant Jahagirdar, Breandan Quinn, Meera Surendran Nair, Ruth H. Nissly, Victoria S. Cavener, Nina R. Boyle, Ty A. Sornberger, Suresh Kuchipudi, Joaquin Ortega, Jean-Philippe Julien, Luis Martinez-Sobrido, Jonathan Lovell
Summary: The study assessed low-dose immunization with lyophilized nanoparticles containing recombinant SARS-CoV-2 antigens, confirming their efficacy in immunizing mice. Results showed that immunized mice were able to clear the virus and were fully protected from lethal disease.
Article
Cardiac & Cardiovascular Systems
Daniel Brito, Scott Meester, Naveena Yanamala, Heenaben B. Patel, Brenden J. Balcik, Grace Casaclang-Verzosa, Karthik Seetharam, Diego Riveros, Robert James Beto, Sudarshan Balla, Aaron J. Monseau, Partho P. Sengupta
Summary: This study aimed to explore the spectrum of cardiac abnormalities in student athletes who returned to university campus in July 2020 with uncomplicated COVID-19. It was found that more than one in three previously healthy college athletes recovering from COVID-19 showed imaging features of resolving pericardial inflammation, with no specific imaging features of ongoing myocarditis identified. Further studies are needed to understand the clinical implications and long-term evolution of these abnormalities in uncomplicated COVID-19.
JACC-CARDIOVASCULAR IMAGING
(2021)
Article
Cardiac & Cardiovascular Systems
Ambarish Pandey, Nobuyuki Kagiyama, Naveena Yanamala, Matthew W. Segar, Jung S. Cho, Marton Tokodi, Partho P. Sengupta
Summary: The study developed a DeepNN model to predict high- and low-risk phenogroups in a derivation cohort, with validation in external cohorts to assess its accuracy in predicting left ventricular filling pressure. Results showed that the model outperformed current guidelines in predicting elevated filling pressure and identified specific patient subgroups with adverse outcomes and potential spironolactone response.
JACC-CARDIOVASCULAR IMAGING
(2021)
Article
Cardiac & Cardiovascular Systems
Juan Carlo Avalon, Jacob Fuqua, Seth Deskins, Tyler Miller, Justin Conte, Daniel Martin, Gary Marano, Naveena Yanamala, James Mills, Christopher Bianco, Brijesh Patel, Karthik Seetharam, Raymond Raylman, Partho P. Sengupta, Yasmin S. Hamirani
Summary: This study found that xSPECT/CT SUV is correlated with Perugini score and H/CL ratio in ATTR-CA, and it shows good consistency with CMR results.
JOURNAL OF NUCLEAR CARDIOLOGY
(2023)
Article
Biochemistry & Molecular Biology
Shabnam Shaabani, Louis Gadina, Ewa Surmiak, Zefeng Wang, Bidong Zhang, Roberto Butera, Tryfon Zarganes-Tzitzikas, Ismael Rodriguez, Justyna Kocik-Krol, Katarzyna Magiera-Mularz, Lukasz Skalniak, Alexander Domling, Tad A. Holak
Summary: Novel biphenyl-based chimeric compounds containing pomalidomide were found to exhibit strong inhibitory activity against PD-1/PD-L1, with compound 3 showing the best performance. Compounds 4 and 5 were able to significantly restore suppressed immunity in an ex vivo PD-1/PD-L1 blockade cell line bioassay.
Article
Biochemistry & Molecular Biology
Domna Iordanidou, Michael G. Kallitsakis, Marina A. Tzani, Dimitris I. Ioannou, Tryfon Zarganes-Tzitzikas, Constantinos G. Neochoritis, Alexander Domling, Michael A. Terzidis, Ioannis N. Lykakis
Summary: This study reported the synthesis of 3,4-dihydroquinoxalin-2-ones through the selective reduction reaction catalyzed by supported gold nanoparticles. The reaction proceeded through heterogeneous transfer hydrogenation and intramolecular C-N transamidation, resulting in good functional-group tolerance and high yields.
Article
Oncology
Asude Berber, Habiba Abdelhalim, Saman Zeeshan, Sreya Vadapalli, Barr von Oehsen, Naveena Yanamala, Partho Sengupta, Zeeshan Ahmed
CLINICAL AND TRANSLATIONAL MEDICINE
(2022)
Article
Environmental Sciences
Shamma AlMuraikhy, Najeha Anwardeen, Aisha Naeem, Maha Sellami, Alexander Domling, Abdelali Agouni, Mohamed A. Elrayess
Summary: This study aimed to analyze the metabolic profiles of young non-obese individuals and compare the effects of physical activity on insulin-sensitive and insulin-resistant groups. The results showed that physical activity had a positive impact on the health status of insulin-resistant individuals.
INTERNATIONAL JOURNAL OF ENVIRONMENTAL RESEARCH AND PUBLIC HEALTH
(2022)
Editorial Material
Medicine, General & Internal
Quincy A. Hathaway, Naveena Yanamala, Partho P. Sengupta
Article
Cardiac & Cardiovascular Systems
Quincy A. Hathaway, Naveena Yanamala, Nanda K. Siva, Donald A. Adjeroh, John M. Hollander, Partho P. Sengupta
Summary: This study developed a machine-learning model using radiomics to extract cardiac ultrasonic features, providing a rapid and automated assessment of left ventricular structure and function that is correlated with cardiac remodeling and adverse cardiovascular events.
JOURNAL OF THE AMERICAN COLLEGE OF CARDIOLOGY
(2022)
Article
Cardiac & Cardiovascular Systems
Jeremy Bernard, Naveena Yanamala, Rohan Shah, Karthik Seetharam, Alexandre Altes, Marlene Dupuis, Oumhani Toubal, Haifa Mahjoub, Helene Dumortier, Jean Tartar, Erwan Salaun, Kim O'Connor, Mathieu Bernier, Jonathan Beaudoin, Nancy Cote, Andre Vincentelli, Florent Leven, Sylvestre Marechaux, Philippe Pibarot, Partho P. Sengupta
Summary: This preliminary study explored data-driven approaches and explainable AI to delineate phenotypes of primary mitral regurgitation severity and identify patients who benefit from surgery. The study found that patients with high-severity phenotypes showed improved event-free survival after surgery, while those with low-severity phenotypes did not benefit from surgery. Phenotyping provided incremental prognostic value in conventionally severe or moderate-severe MR subjects.
JACC-CARDIOVASCULAR IMAGING
(2023)
Article
Infectious Diseases
Aditya Radhakrishnan, Stephanie Spencer, Naveena Yanamala, Sarath Malepati
Summary: This research evaluates the efficacy of EZC Pak as an alternative to antibiotics for non-specific upper respiratory infections. The results show that EZC Pak participants recovered faster, had lower symptom severity, and higher patient satisfaction compared to the placebo group. EZC Pak could be a potential alternative to antibiotic use.
INFECTION AND DRUG RESISTANCE
(2023)
Article
Chemistry, Analytical
Saeed Alshahrani, Abdullah Mohammed Al-Majid, M. Ali, Abdullah Saleh Alamary, Marwa M. M. Abu-Serie, Alexander Doemling, Muhammad Shafiq, Zaheer Ul-Haq, Assem Barakat
Summary: A new spiroxindoles with a benzimidazole scaffold was designed and synthesized as a new murine double minute two (MDM2) inhibitor. The desired spiroxindoles were obtained through a [3+2] cycloaddition reaction with excellent regioselectivity and diastereoselectivity. Biochemical assays showed that compound 7d exhibited the most active anticancer reactivity with an IC50 value of 3.797 +/- 0.205 μM. Compound 7a showed promising results as an MDM2 inhibitor with a KD value of 2.38 μM, as confirmed by molecular docking studies.
Article
Biochemistry & Molecular Biology
Shamma Almuraikhy, Najeha Anwardeen, Asmma Doudin, Maha Sellami, Alexander Domling, Abdelali Agouni, Asmaa A. Althani, Mohamed A. Elrayess
Summary: This study investigated the metabolic pathways involved in the protective effects of moderate physical activity in non-obese and healthy individuals. The results showed increased activation of antioxidative stress pathways in active participants, as well as significant associations between glutathione metabolites and certain clinical traits.
Article
Biochemistry & Molecular Biology
Shamma Almuraikhy, Najeha Anwardeen, Asmma Doudin, Maha Sellami, Alexander Domling, Abdelali Agouni, Asmaa A. Al Thani, Mohamed A. Elrayess
Summary: Healthy non-obese insulin resistant individuals have a higher risk of metabolic syndrome. Physical activity can lower insulin resistance, but the metabolic pathways involved are still unknown. This study analyzed data from 305 non-obese participants and found that active insulin resistant individuals showed differences in fatty acid metabolism, while sedentary insulin resistant individuals showed changes in glucose metabolism. These findings have important implications for the prevention and treatment of metabolic syndrome. Rating: 8 out of 10.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Health Care Sciences & Services
Heenaben B. Patel, Naveena Yanamala, Brijesh Patel, Sameer Raina, Peter D. Farjo, Srinidhi Sunkara, Marton Tokodi, Nobuyuki Kagiyama, Grace Casaclang-Verzosa, Partho P. Sengupta
Summary: The ECG-derived machine learning model is effective in predicting patient subgroups at risk of major adverse cardiac events, providing a cost-effective strategy for integrated assessment of systolic and diastolic dysfunction.
JOURNAL OF PATIENT-CENTERED RESEARCH AND REVIEWS
(2022)
Article
Biochemistry & Molecular Biology
Ali Mehri, Karim Mahnam, Hajar Sirous, Mahmoud Aghaei, Leila Rafiei, Mahboubeh Rostami
Summary: One potential approach for tumor therapy is inhibiting the binding between MDM2 and p53 to reactivate p53 in tumor cells. In this study, Monastrol derivatives were designed as MDM2 inhibitors and evaluated for their cytotoxicity on cancer cells. Compound 5d showed the best inhibitory results in silico and in vitro experiments. These findings suggest that Monastrol derivatives have the potential to be candidates for MDM2 inhibition.
CHEMICAL BIOLOGY & DRUG DESIGN
(2024)