Review
Biochemistry & Molecular Biology
Gabriel Mendez-Valdes, Francisca Gomez-Hevia, Jose Lillo-Moya, Tommy Gonzalez-Fernandez, Joaquin Abelli, Antonia Cereceda-Cornejo, Maria Chiara Bragato, Luciano Saso, Ramon Rodrigo
Summary: Angiogenesis is a process involving the formation of new blood vessels from preexisting ones, which plays important roles in physiological processes and tumor growth. Vascular endothelial growth factor (VEGF) is the main mediator of angiogenesis and is overexpressed in certain cancers, leading to the development of anti-VEGF monoclonal antibodies as cancer therapies. However, these antibodies have shown adverse events, while endostatin, an endogenous protein that inhibits VEGF expression and angiogenesis, has a better safety profile and promising results on small scale clinical studies. Therefore, endostatin is proposed as a replacement for anti-VEGF monoclonal antibodies.
Article
Chemistry, Physical
Douglas X. de Andrade, Eyber D. Alves, Agnaldo R. de Almeida, Guilherme Colherinhas
Summary: In this study, we used classical molecular dynamics simulations to evaluate laminar structures formed by peptides with the (RF)(5) primary sequence. Our theoretical results indicate that these structures more closely resemble a laminar form, rather than membrane-like or fiber-like nanostructures. The dense mesh of hydrogen bonds in the nanostructures allows for the separation of hydrophilic and hydrophobic parts, and the presence of a dense charge distribution on hydrophilic surfaces enables efficient capture of ions in solutions.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Biochemistry & Molecular Biology
Sandra Tejerina-Miranda, Maria Pedrero, Marina Blazquez-Garcia, Veronica Serafin, Ana Montero-Calle, Maria Garranzo-Asensio, A. Julio Reviejo, Jose M. Pingarron, Rodrigo Barderas, Susana Campuzano
Summary: This study developed the first electrochemical bioplatform for determining human endostatin, which shows high sensitivity and selectivity for diagnosing tumors and identifying patients in different stages.
BIOELECTROCHEMISTRY
(2024)
Article
Chemistry, Multidisciplinary
Hongxing Su, Lingzhou Zhao, Buhui Yu, Huahui Zeng, Jiqin Yang, Meilin Zhu, Jinhua Zhao
Summary: Novel heptapeptides, [Tc-99m]Tc-HYNIC-A7R and [Tc-99m]Tc-HYNIC-(D)A7R, show great potential as probes for targeted SPECT imaging of TNBC, with the latter demonstrating superior tumor imaging performance compared to the former.
NEW JOURNAL OF CHEMISTRY
(2022)
Article
Oncology
Samaneh Ghasemali, Safar Farajnia, Abolfazl Barzegar, Mohammad Rahmati, Babak Negahdari, Leila Rahbarnia, Hamidreza Yousefi-Nodeh
Summary: This study provides new insights into peptide-based therapeutics development for targeting the VEGF signaling pathway in tumor cells. Two potential antiangiogenic peptides (PepA and PepC) were obtained and recommended for further experimental evaluations.
ANTI-CANCER AGENTS IN MEDICINAL CHEMISTRY
(2022)
Article
Engineering, Multidisciplinary
Mehran Akbarpour Ghazani, M. Soltani, Peyman Jalali, Reza Hassannejad
Summary: Angiogenesis plays a crucial role in vascular tumor growth. Anti-angiogenesis is used to suppress tumor growth and improve drug delivery. Combined therapies with chemotherapy and radiotherapy can achieve better outcomes in cancer treatment.
APPLIED MATHEMATICAL MODELLING
(2022)
Article
Chemistry, Physical
Wendi Luo, Xiaocui Fang, Chen Wang, Yanlian Yang, Bin Tu, Qiaojun Fang
Summary: Peptide-modified delivery systems have great potential in improving targeting specificity, biocompatibility, and stability. However, designing a peptide-decorated surface with specific function remains challenging due to a lack of understanding of the interactions between surface-bound peptide ligands and their receptors.
Article
Chemistry, Medicinal
Ellynes Amancio Correia Nunes, Maria Claudia da Silva, Marlon Henrique Cardoso, Sergio Leandro Espindola Preza, Lucas Silva de Oliveira, Breno Emanuel Farias Frihling, Sebastien Olivier Charneau, Philippe Grellier, Octavio Luiz Franco, Ludovico Migliolo
Summary: This study found that synthetic polyalanine peptides Pa-MAP1.9 and Pa-MAP2 derived from polar fish can inhibit the growth of sleeping sickness pathogens, suggesting their potential as a treatment for sleeping sickness.
Article
Oncology
Samaneh Ghasemali, Abolfazl Barzegar, Safar Farajnia, Mohammad Rahmati, Babak Negahdari, Ali Etemadi, Atefeh Nazari
Summary: This study aimed to design and evaluate VEGF-targeting peptides using in silico and in vitro techniques. Among three peptides, the one with the best docking pose and highest affinity for VEGF was selected for further studies. In vitro experiments confirmed the high reactivity of the selected peptide with VEGF, and cell experiments showed its inhibitory effect on human umbilical vein endothelial cells.
ANTI-CANCER AGENTS IN MEDICINAL CHEMISTRY
(2023)
Article
Biochemistry & Molecular Biology
Chuanbo Li, Xiaoyu Yang, Yajun Lang, Chunying Liu, Shaohua Dou
Summary: This study investigated the effects of charged short peptides on the activity and structure of glucose oxidase (GOx). The results showed that negatively charged peptides increased enzyme activity, while positively charged peptides decreased it. The peptides altered the microenvironment and charge arrangement of GOx, resulting in conformational changes and altered enzymatic activity.
PROCESS BIOCHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Lucy R. Hart, Charlotta G. Lebedenko, Saige M. Mitchell, Rachel E. Daso, Ipsita A. Banerjee
Summary: In this study, in silico studies were conducted to design diterpene and polyphenol-peptide conjugates that can potentially target over-expressed breast tumor cell receptors. The mutated peptides were created by inducing point mutations into a known tumor-targeting peptide sequence. Molecular docking studies and molecular dynamics simulations were performed to study the binding interactions and stability of the peptide conjugates with the receptors. The results showed enhanced binding interactions and stable receptor-ligand complexes, suggesting the potential therapeutic applications of these conjugates.
APPLIED SCIENCES-BASEL
(2022)
Article
Chemistry, Physical
Caley Allen, Hailey R. Bureau, T. Dwight McGee, Stephen Quirk, Rigoberto Hernandez
Summary: The study used the ASMD method to investigate two different helical peptides and found that the choice of force field greatly affects the results, with the c36 force field version performing the best in forced unfolding simulations.
Article
Medicine, General & Internal
Jing Xu, Li'e Sun, Song Luo, Guoqing Zhu, Yilang Zhou, Mei Jiang, Min Wang
Summary: This study evaluated the efficacy and safety of recombinant human endostatin combined with chemotherapy in advanced gastrointestinal tumors in China. The results showed that the short-term efficacy of rh-ES combined with chemotherapy was better, with fewer adverse reactions.
AMERICAN JOURNAL OF THE MEDICAL SCIENCES
(2022)
Article
Biochemistry & Molecular Biology
Bilge Bicak
Summary: The aim of this study is to investigate the molecular structure and interactions of the antihypertensive peptide Val-Trp using molecular mechanical, quantum mechanical, and spectroscopic methods. The peptide's structure was optimized and analyzed, and its interactions with ACE, AT1R, and Renin were studied through molecular docking and molecular dynamics simulation. The ADME analysis provided valuable information about the feasibility of Val-Trp as an antihypertensive drug.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Biochemistry & Molecular Biology
Dora Balazs, Tamas Marik, Andras Szekeres, Csaba Vagvolgyi, Laszlo Kredics, Chetna Tyagi
Summary: This study investigated the production of peptaibols by various Trichoderma strains and their correlation with structure-activity relationships. The results showed that T. longibrachiatum f. bissettii SZMC 12546 exerted the lowest minimum inhibitory concentrations (MIC) against Gram-positive bacteria and also inhibited the plant pathogenic Gram-negative Rhizobium radiobacter. Molecular dynamics simulations revealed that the folding dynamics of Group A peptaibols were more restricted and had well-folded helical conformations, which may contribute to their bioactivity against bacteria.
COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL
(2023)
Article
Biochemistry & Molecular Biology
Liviu Copoiu, Pedro H. M. Torres, David B. Ascher, Tom L. Blundell, Sony Malhotra
NUCLEIC ACIDS RESEARCH
(2020)
Article
Biology
Luana G. de Souza, Paula F. Moraes, Raquel A. C. Leao, Paulo R. R. Costa, Rosemberg O. Soares, Pedro G. Pascutti, Jose D. Figueroa-Villar, Magdalena N. Renno
COMPUTATIONAL BIOLOGY AND CHEMISTRY
(2020)
Article
Biochemistry & Molecular Biology
Virginia Sara Grancieri do Amaral, Stephanie Alexia Cristina Silva Santos, Paula Cavalcante de Andrade, Jenifer Nowatzki, Nilton Silva Junior, Luciano Neves de Medeiros, Lycia Brito Gitirana, Pedro Geraldo Pascutti, Vitor H. Almeida, Robson Q. Monteiro, Eleonora Kurtenbach
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2020)
Article
Pharmacology & Pharmacy
Caroline Honaiser Lescano, Guilherme Leonardi, Pedro Henrique Portugal Torres, Tiago Nardi Amaral, Luiz Henrique de Freitas Filho, Edson Antunes, Cristina Pontes Vicente, Gabriel Forato Anhe, Fabiola Zakia Monica
BIOCHEMICAL PHARMACOLOGY
(2020)
Article
Biochemical Research Methods
Ali F. Alsulami, Sherine E. Thomas, Arian R. Jamasb, Christopher A. Beaudoin, Ismail Moghul, Bridget Bannerman, Liviu Copoiu, Sundeep Chaitanya Vedithi, Pedro Torres, Tom L. Blundell
Summary: Since the release of the SARS-CoV-2 genome sequence, there has been a global focus on developing target-based drug discovery, involving the creation of 3D models covering 97.5% of the proteome. These models and predictions, stored in a comprehensive database called SARS CoV-2 3D, are freely available for download, providing crucial information for drug discovery and therapeutic design.
BRIEFINGS IN BIOINFORMATICS
(2021)
Article
Multidisciplinary Sciences
Vitor Mendes, Simon R. Green, Joanna C. Evans, Jeannine Hess, Michal Blaszczyk, Christina Spry, Owain Bryant, James Cory-Wright, Daniel S-H Chan, Pedro H. M. Torres, Zhe Wang, Navid Nahiyaan, Sandra O'Neill, Sebastian Damerow, John Post, Tracy Bayliss, Sasha L. Lynch, Anthony G. Coyne, Peter C. Ray, Chris Abell, Kyu Y. Rhee, Helena I. M. Boshoff, Clifton E. Barry, Valerie Mizrahi, Paul G. Wyatt, Tom L. Blundell
Summary: Coenzyme A (CoA) is a crucial factor in various metabolic pathways and cellular processes, particularly in prokaryotes such as Mycobacterium tuberculosis. The biosynthesis of CoA involves five steps, with the second and third steps catalyzed by a bifunctional protein CoaBC in most prokaryotes. The researchers identified inhibitors of M. tuberculosis CoaB through a high-throughput screen and discovered a cryptic allosteric binding site within the enzyme.
NATURE COMMUNICATIONS
(2021)
Article
Biochemistry & Molecular Biology
Paula Jofily, Pedro G. Pascutti, Pedro H. M. Torres
Summary: This study developed and tested a new hybrid blind docking strategy, combining FTMap and DOCK6 to accurately predict the binding site and conformation of small molecules. This method achieves a balance between accuracy and speed, with improved success rates and efficiency compared to traditional blind docking methods.
Review
Biochemistry & Molecular Biology
Sundeep Chaitanya Vedithi, Sony Malhotra, Marta Acebron-Garcia-de-Eulate, Modestas Matusevicius, Pedro Henrique Monteiro Torres, Tom L. Blundell
Summary: Leprosy is treated with a combination of Dapsone, Rifampicin, and Clofazimine, but the current treatment is costly and inefficient. There is a need to discover novel drugs to prevent nerve damage and disability associated with the disease. Efforts to model the proteome of Mycobacterium leprae using software for protein modeling have been discussed.
FRONTIERS IN MOLECULAR BIOSCIENCES
(2021)
Article
Biochemical Research Methods
Ali F. Alsulami, Pedro H. M. Torres, Ismail Moghul, Sheikh Mohammed Arif, Amanda K. Chaplin, Sundeep Chaitanya Vedithi, Tom L. Blundell
Summary: Mutations in hallmark genes play a key role in cancer progression, and predicting their impacts on protein structure is crucial for drug discovery. Many cancer-related genes have been studied and their effects on protein stability and structure have been predicted, along with the prediction of intrinsically disordered regions.
BRIEFINGS IN BIOINFORMATICS
(2021)
Article
Biochemical Research Methods
Pedro H. M. Torres, Artur D. Rossi, Tom L. Blundell
Summary: Recent advances in gene sequencing technologies and protein structure knowledge have enabled the construction of proteome-scale databases. However, most biological processes involve oligomerization, which is often not represented in current protein model databases. To address this issue, ProtCHOIR was developed to automatically generate homo-oligomeric structures, providing detailed information for input proteins and output complexes.
BRIEFINGS IN BIOINFORMATICS
(2021)
Article
Biochemistry & Molecular Biology
Felipe S. Coelho, Mauricio M. Oliveira, Danielle P. Vieira, Pedro H. M. Torres, Isabel C. F. Moreira, Erica S. Martins-Duarte, Ines C. Goncalves, Adriana Cabanelas, Pedro G. Pascutti, Stenio P. Fragoso, Angela H. Lopes
Summary: The study identified a receptor in T. cruzi that interacts with PAF and LPC, influencing cellular differentiation and infection mechanisms of the parasite.
MOLECULAR MICROBIOLOGY
(2021)
Article
Biochemistry & Molecular Biology
Melina Mottin, Lindsay K. Caesar, David Brodsky, Nathalya C. M. R. Mesquita, Ketllyn Zagato de Oliveira, Gabriela Dias Noske, Bruna K. P. Sousa, Paulo R. P. S. Ramos, Hannah Jarmer, Bonnie Loh, Kimberley M. Zorn, Daniel H. Foil, Pedro M. Torres, Rafael V. C. Guido, Glaucius Oliva, Frank Scholle, Sean Ekins, Nadja B. Cech, Carolina H. Andrade, Scott M. Laster
Summary: This study discovered that three chalcone compounds derived from Angelica keiskei have the potential to inhibit the activity of the Zika virus. Among them, 4HD and XA-E showed promising anti-viral activity, indicating their potential as therapeutic candidates for Zika virus.
BIOORGANIC CHEMISTRY
(2022)
Article
Biochemistry & Molecular Biology
Christopher A. Beaudoin, Arian R. Jamasb, Ali F. Alsulami, Liviu Copoiu, Andries J. van Tonder, Sharif Hala, Bridget P. Bannerman, Sherine E. Thomas, Sundeep Chaitanya Vedithi, Pedro H. M. Torres, Tom L. Blundell
Summary: The study explores the potential mimicry of receptor-binding motifs on the spike proteins of three coronaviruses, revealing similarities to both human and non-human proteins. This indicates pathways utilized by the spike proteins and possible shared host interactions, guiding experimental efforts to understand interactions between human and coronavirus proteins.
COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL
(2021)
Meeting Abstract
Pharmacology & Pharmacy
Caroline Honaiser Lescano, Pedro Henrique Portugal Torres, Edson Antunes, Fabiola Zakia Monica
BRITISH JOURNAL OF PHARMACOLOGY
(2020)