Article
Cardiac & Cardiovascular Systems
Roland Immler, Wiebke Nadolni, Annika Bertsch, Vasilios Morikis, Ina Rohwedder, Sergi Masgrau-Alsina, Tobias Schroll, Anna Yevtushenko, Oliver Soehnlein, Markus Moser, Thomas Gudermann, Eytan R. Barnea, Markus Rehberg, Scott Simon, Susanna Zierler, Monika Pruenster, Markus Sperandio
Summary: This study reveals the critical role of the voltage-gated potassium channel K(V)1.3 in calcium signaling and neutrophil trafficking during acute inflammatory processes. The findings provide evidence for the involvement of K(V)1.3 in key functions of neutrophils and suggest new therapeutic approaches for treating inflammatory disorders.
CARDIOVASCULAR RESEARCH
(2022)
Article
Biochemistry & Molecular Biology
Shraddha Parate, Shailima Rampogu, Gihwan Lee, Jong Chan Hong, Keun Woo Lee
Summary: This study investigated the binding of RKIP with C-Raf, analyzed the impact of mutations on their complex, and identified key residues and binding sites for potential drug targeting. The results provide valuable insights for designing novel inhibitors to disrupt the C-Raf/RKIP interaction.
FRONTIERS IN MOLECULAR BIOSCIENCES
(2021)
Article
Biochemistry & Molecular Biology
Revansiddha H. Katte, Deepu Dowarha, Ruey-Hwang Chou, Chin Yu
Summary: Pentamidine disrupts the S100P-53 complex formation by targeting the shared binding site of S100P and p53, leading to re-activation of the p53-21 pathway and inhibition of cancer cell proliferation. This suggests a potential new avenue for cancer therapy targeting the S100P-p53 interaction.
Article
Biochemistry & Molecular Biology
Siri C. van Keulen, Alexandre M. J. J. Bonvin
Summary: The increase in protein sequences and structures has allowed for the use of bioinformatics approaches to predict residue-residue interactions. Multiple sequence alignments are commonly used in contact predictions but often produce false positives, which can affect the accuracy of biomolecular complex structure predictions. A tool called DisVis, originally developed for mass spectrometry data, is investigated for its potential to improve the precision of co-evolution predicted contacts. Results show that integrating DisVis with docking software HADDOCK can enhance the quality of docking predictions for low precision contact data.
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS
(2023)
Article
Virology
Dewald Schoeman, Ruben Cloete, Burtram C. Fielding
Summary: This study models and analyzes the E proteins of different virulent levels of human coronaviruses and finds that the E proteins of more virulent viruses have more stable interactions with host proteins, which may contribute to the severity of the disease. The study provides new insights for drug and vaccine development.
Article
Chemistry, Medicinal
Stefano Tomassi, Vincenzo Maria D'Amore, Francesco Saverio Di Leva, Andrea Vannini, Giacomo Quilici, Michael Weinmueller, Florian Reichart, Jussara Amato, Barbara Romano, Angelo Antonio Izzo, Salvatore Di Maro, Ettore Novellino, Giovanna Musco, Tatiana Gianni, Horst Kessler, Luciana Marinelli
Summary: Recent studies have shown that small RGD-containing cyclic pentapeptides could be a promising pharmaceutical approach for inhibiting herpes virus entry into cells, by selectively binding to alpha v beta 6/alpha v beta 8 integrins. The affinity of these compounds towards the integrins was rationalized through a combined NMR/molecular modeling approach, offering valuable insights for designing RGD integrin ligands with desired specificity.
JOURNAL OF MEDICINAL CHEMISTRY
(2021)
Article
Engineering, Chemical
Waseem Sarwar, Iram Liaqat, Tahira Yasmeen, Nazia Nahid, Saad Alkahtani, Ahmed A. Al-Qahtani, Muhammad Shah Nawaz-ul-Rehman, Muhammad Mubin
Summary: This study assessed the resistance potential of plant flavonoids against the V protein of Newcastle disease virus and identified compounds with inhibitory effects through molecular docking and molecular dynamics simulation. These findings could be important for the design of anti-Newcastle disease drugs.
Article
Biochemical Research Methods
Karim Mahnam, Maryam Lotfi, Farzaneh Ahmadi Shapoorabadi
Summary: The study found that meucin-18 and its A9T mutant with better interaction were able to inhibit the interaction between spike protein and ACE2 receptor, which suggests their potential as candidate drugs for the treatment of COVID-19.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2021)
Article
Cell Biology
Abbas Khan, Tauqir Zia, Muhammad Suleman, Taimoor Khan, Syed Shujait Ali, Aamir Ali Abbasi, Anwar Mohammad, Dong-Qing Wei
Summary: The new variants of SARS-CoV-2 are more contagious and require further investigation on their interaction with the host receptor to identify new therapeutic options. Specific mutations in the Spike glycoprotein of the new variants may play a critical role in their unique pathogenicity.
JOURNAL OF CELLULAR PHYSIOLOGY
(2021)
Article
Biochemistry & Molecular Biology
Nuzhat Parveen, Wei-Jung Chiu, Li-Ching Shen, Ruey-Hwang Chou, Chung-Ming Sun, Chin Yu
Summary: The S100A1 protein undergoes conformational changes upon binding to calcium ions, which allows it to interact with target proteins. The extracellular domain of the RAGE receptor consists of C1, C2, and V domains, with the V domain being the primary receptor for S100 proteins. The interaction between S100A1 and RAGE V domains leads to RAGE dimerization and initiates a signaling cascade that regulates cell proliferation, growth, and tumor formation. In this study, pentamidine analogs were used to inhibit the interaction between S100A1 and RAGE V domains.
Article
Biochemistry & Molecular Biology
Hina Mushtaq, Arshid Jehangir, Shabir Ahmad Ganai, Saleem Farooq, Bashir Ahmad Ganai, Ruqeya Nazir
Summary: A temperature stable alkaline protease producing bacteria was isolated from the soils of Dachigam National Park, identified as Bacillus amyloliquefaciens strain HM48. This protease exhibited exceptional activity and stability in a broad temperature range and pH, showing potential significance for laundry and waste management purposes.
Article
Biochemistry & Molecular Biology
Maria Luisa Roldan, Gema Lizbeth Ramirez-Salinas, Marlet Martinez-Archundia, Francisco Cuellar-Perez, Claudia Andrea Vilchis-Nestor, Juan Carlos Cancino-Diaz, Liora Shoshani
Summary: This study reveals that the β(2) subunit of Na+, K+-ATPase can act as an adhesion molecule in non-astrocytic cells, forming trans-interacting dimers with neighboring cells, as demonstrated by protein docking analysis, cell-cell aggregation, and protein-protein interaction assays.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Biochemistry & Molecular Biology
Athar Shafiq, Ujala Khalid, Umar Abdur Rehman, Eman Abdullah Almuqri, Maria Mudassir, Sajjad Ahmad, Muhammad Idrees Khan, Abbas Khan, Dong-Qing Wei
Summary: The global chaos caused by SARS-CoV-2 continues to worsen with the emergence of novel variants, which affect vaccine effectiveness, hACE2 attachment, and immune evasion. A new variant, B.1.640.2, with multiple spike protein mutations and deletions, has been reported in France and is spreading worldwide. Understanding the impact of these spike protein variations on host communication is crucial.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Physiology
Elizabeth J. Akin, Joydeep Aoun, Connor Jimenez, Katie Mayne, Julius Baeck, Michael D. Young, Brennan Sullivan, Kenton M. Sanders, Sean M. Ward, Simon Bulley, Jonathan H. Jaggar, Scott Earley, Iain A. Greenwood, Normand Leblanc
Summary: In pulmonary arterial smooth muscle cells, ANO1, Ca(V)1.2, and IP3R play a role in generating vascular tone by regulating Ca2+ release and oscillations. These channels are involved in the stable contraction and intracellular Ca2+ signaling in response to agonists.
JOURNAL OF GENERAL PHYSIOLOGY
(2023)
Article
Crystallography
Evgeniya V. V. Smirnova, Tatiana V. V. Rakitina, George A. A. Saratov, Anna A. A. Kudriaeva, Alexey A. A. Belogurov
Summary: The study identified the interaction between myelin basic protein (MBP) and the C-terminal peptide of Integral transmembrane protein II associated with familial British and Danish dementia (ITM2B/Bri2 or Bri2). The computational analysis of the interaction revealed the possible structure of the complex and highlighted the role of the peptide in myelin membrane assembly.
Article
Hematology
Emma-Ruoqi Xu, Soren von Bulow, Po-Chia Chen, Peter J. Lenting, Katra Kolsek, Camilo Aponte-Santamaria, Bernd Simon, Jaelle Foot, Tobias Obser, Reinhard Schneppenheim, Frauke Grater, Cecile V. Denis, Matthias Wilmanns, Janosch Hennig
Article
Chemistry, Physical
Jeffry Setiadi, Serdar Kuyucak
JOURNAL OF CHEMICAL PHYSICS
(2019)
Article
Biochemistry & Molecular Biology
Pravin Kumar Ankush Jagtap, Marisa Mueller, Pawel Masiewicz, Soeren von Buloew, Nele Merret Hollmann, Po-Chia Chen, Bernd Simon, Andreas W. Thomae, Peter B. Becker, Janosch Hennig
NUCLEIC ACIDS RESEARCH
(2019)
Article
Biophysics
Jeffry Setiadi, Serdar Kuyucak
BIOPHYSICAL JOURNAL
(2019)
Review
Biochemistry & Molecular Biology
Lyudmila Dimitrova-Paternoga, Pravin Kumar Ankush Jagtap, Po-Chia Chen, Janosch Hennig
Article
Chemistry, Multidisciplinary
Po-chia Chen, Pawel Masiewicz, Kathryn Perez, Janosch Hennig
Article
Hematology
Volker Huck, Po-Chia Chen, Emma-Ruoqi Xu, Alexander Tischer, Ulrike Klemm, Camilo Aponte-Santamaria, Christian Mess, Tobias Obser, Fabian Kutzki, Gesa Koenig, Cecile V. Denis, Frauke Graeter, Matthias Wilmanns, Matthew Auton, Stefan W. Schneider, Reinhard Schneppenheim, Janosch Hennig, Maria A. Brehm
Summary: This study uncovered a prothrombotic gain of function associated with a VWF variant located in the C4 domain, leading to an increase in platelet aggregate size and affecting the structural flexibility. The research highlights the uniqueness of this VWF variant and its significance for vascular health.
THROMBOSIS AND HAEMOSTASIS
(2022)
Article
Multidisciplinary Sciences
Sharon L. Wong, Nikhil T. Awatade, Miro A. Astore, Katelin M. Allan, Michael J. Carnell, Iveta Slapetova, Po-chia Chen, Alexander Capraro, Laura K. Fawcett, Renee M. Whan, Renate Griffith, Chee Y. Ooi, Serdar Kuyucak, Adam Jaffe, Shafagh A. Waters
Summary: In this study, the characterization of the I37R mutation in the lasso motif of the CFTR chloride channel was conducted. It was found that the I37R-CFTR mutation results in a residual function defect that can be treated with potentiators and type III correctors. This study provides insights into CFTR channel regulation and offers a potential pathway for drug access in CF patients with ultra-rare genotypes.
Article
Biochemistry & Molecular Biology
Sharon L. Wong, Nikhil T. Awatade, Miro A. Astore, Katelin M. Allan, Michael J. Carnell, Iveta Slapetova, Po-Chia Chen, Jeffry Setiadi, Elvis Pandzic, Laura K. Fawcett, John R. Widger, Renee M. Whan, Renate Griffith, Chee Y. Ooi, Serdar Kuyucak, Adam Jaffe, Shafagh A. Waters
Summary: This study investigated the structural and functional defects of the rare CFTR mutation R352Q in cell models of the airway and gut. The mutation showed residual CFTR function, which could be restored by CFTR potentiators but not the corrector. Molecular dynamics simulations indicated a chloride conductance defect rather than a gating defect. The combination of in vitro patient-derived cell models and in silico simulations can improve predictions of modulator response and aid in CF precision medicine.
AMERICAN JOURNAL OF RESPIRATORY CELL AND MOLECULAR BIOLOGY
(2022)
Article
Biochemistry & Molecular Biology
Po-Chia Chen, Fabian Kutzki, Angelika Mojzisch, Bernd Simon, Emma-Ruoqi Xu, Camilo Aponte-Santamaria, Kai Horny, Cy Jeffries, Reinhard Schneppenheim, Matthias Wilmanns, Maria A. Brehm, Frauke Graeter, Janosch Hennig
Summary: Von Willebrand disease is a bleeding disorder associated with mutations in the VWF gene. This study investigates the structure and dynamics of the C6 domain and the G2705R variant in C6, using nuclear magnetic resonance spectroscopy, molecular dynamics simulations and aggregometry. The findings show that the G2705R mutation destabilizes VWF by promoting hinging between the subdomains of C6.
JOURNAL OF STRUCTURAL BIOLOGY
(2022)
Article
Pediatrics
Katelin M. Allan, Miro A. Astore, Laura K. Fawcett, Sharon L. Wong, Po-Chia Chen, Renate Griffith, Adam Jaffe, Serdar Kuyucak, Shafagh A. Waters
Summary: Cystic Fibrosis (CF) is caused by mutations in the CFTR gene, and targeted therapies have been developed to restore the function of CFTR protein. This study demonstrated in vitro and in vivo that a combination of modulators can effectively address the folding and gating defects of CFTR.
FRONTIERS IN PEDIATRICS
(2022)
Article
Biochemistry & Molecular Biology
Katelin M. Allan, Miro A. Astore, Egi Kardia, Sharon L. Wong, Laura K. Fawcett, Jessica L. Bell, Simone Visser, Po-Chia Chen, Renate Griffith, Adam Jaffe, Sheila Sivam, Orazio Vittorio, Serdar Kuyucak, Shafagh A. Waters
Summary: This study investigated the efficacy of Elexacaftor/Tezacaftor/Ivacaftor (ETI) CFTR modulator treatment in a patient with cystic fibrosis (CF) carrying the rare Q1291H-CFTR allele and the common F508del allele. The results showed that ETI treatment did not improve the symptoms in this patient, and the CFTR protein expression was defective with abnormal gene splicing. This study provides insights for personalized treatment strategies and optimizing clinical outcomes in individuals with rare CF manifestations or rare CFTR mutations.
FRONTIERS IN MOLECULAR BIOSCIENCES
(2023)
Meeting Abstract
Biophysics
Miro A. Astore, Po-Chia Chen, Shafagh Waters, Serdar Kuyucak
BIOPHYSICAL JOURNAL
(2022)
Meeting Abstract
Biophysics
Miro A. Astore, Po-Chia Chen, Shafagh Waters, Serdar Kuyucak
BIOPHYSICAL JOURNAL
(2021)
Meeting Abstract
Biophysics
Po-Chia Chen, Maggy Hologne, Olivier Walker, Janosch Hennig
BIOPHYSICAL JOURNAL
(2020)