Article
Microbiology
Vanessa Duncan, Daniel Smith, Laura Simpson, Emma Lovie, Laura Katvars, Leon Berge, Jennifer Robertson, Shane Smith, Carol Munro, Derry Mercer, Deborah O'Neil
Summary: Fungi cause disease in nearly one billion individuals worldwide, and current antifungal agents face challenges such as emerging and drug-resistant fungi, toxicity, and drug-drug interactions. The development of NP339, a polyarginine peptide with potent antifungal activity against various pathogenic fungi, presents a promising solution to these challenges. NP339 targets fungal cell membranes specifically, demonstrating rapid fungicidal activity without inducing resistance, suggesting its potential as a differentiated antifungal candidate for serious fungal diseases.
ANTIMICROBIAL AGENTS AND CHEMOTHERAPY
(2021)
Article
Chemistry, Organic
Md Rokon Ul Karim, Yasuko In, Tao Zhou, Enjuro Harunari, Naoya Oku, Yasuhiro Igarashi
Summary: Two bicyclic peptides, nyuzenamides A and B, isolated from Streptomyces in deep sea water collected in the Sea of Japan, exhibited antifungal activity against pathogenic fungi and cytotoxicity against P388 murine leukemia cells. The structures of these compounds, comprising ten amino acid residues with four unusual amino acids and aromatic acyl units, were determined through various analytical methods.
Article
Chemistry, Physical
Jing Zhang, Haoning Gong, Mingrui Liao, Zongyi Li, Ralf Schweins, Jeffrey Penny, Jian R. Lu
Summary: The research designed a group of short AMPs with high antifungal activities against Candida species and Cryptococcus neoformans, some of which showed effectiveness against fungal biofilms with low cytotoxicity to host cells. The fast action and high selectivity of these AMPs were found to be correlated to their fast membrane lysis, evidenced by various measurements and simulations.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2022)
Article
Biochemistry & Molecular Biology
Fernando Lobo, Maily Selena Gonzalez, Alicia Boto, Jose Manuel Perez de la Lastra
Summary: In this study, pretrained protein models were used as feature extractors to develop predictive models for antifungal peptide activity. Various machine learning classifiers were trained and evaluated, with the AFP predictor achieving comparable performance to state-of-the-art methods. Overall, this study demonstrates the effectiveness of pretrained models for peptide analysis and provides a valuable tool for predicting antifungal peptide activity and potentially other peptide properties.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Infectious Diseases
Marco Antonio Hernandez-Martinez, Luis Maria Suarez-Rodriguez, Joel Edmundo Lopez-Meza, Alejandra Ochoa-Zarzosa, Rafael Salgado-Garciglia, Silvia Patricia Fernandez-Pavia, Rodolfo Lopez-Gomez
Summary: The antimicrobial peptide PaSn, expressed in avocado seeds, demonstrates antifungal activity against plant and human pathogenic fungi. The recombinant production of PaSn in the Escherichia coli system shows potential for controlling fungal diseases in postharvest fruits and human fungal pathogens.
Review
Biochemistry & Molecular Biology
Aitzol Perez-Rodriguez, Elena Eraso, Guillermo Quindos, Estibaliz Mateo
Summary: Mycoses are responsible for millions of infections worldwide each year, with invasive candidiasis being the most common and having high morbidity and mortality. The incidence of other Candida species, such as Candida parapsilosis, Candida glabrata, and Candida auris, is increasing. These pathogens often show reduced susceptibility to commonly used antifungal drugs, and the emergence of multi-drug-resistant strains continues to rise. Therefore, the search for new molecules that target these pathogens in a different way is urgent. Antimicrobial peptides, found in nature, have advantages over traditional antifungal agents and are considered a promising option for treating a wide range of microbial infections.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Food Science & Technology
Marie-Louise Heymich, Laura Nissl, Dominik Hahn, Matthias Noll, Monika Pischetsrieder
Summary: The study found that antimicrobial peptides Leg1 and Leg2 from chickpea have the potential to be used as preservatives against bacterial, fungal, and oxidative spoilage in food and other products, without cytotoxic effects on human cells. Additionally, Leg2 showed antioxidative activity by radical scavenging and reducing mechanisms.
Article
Chemistry, Multidisciplinary
Mozhgan Parsaei, Kamran Akhbari, Emmanuel Tylianakis, George E. Froudakis, Jonathan M. White, Satoshi Kawata
Summary: Two Co-based metal-organic frameworks (MUT-6 and MUT-7) with innovative structures were synthesized and fully characterized. MUT-7 showed outstanding adsorption performance and is a promising candidate for drug delivery of quercetin.
CRYSTAL GROWTH & DESIGN
(2022)
Article
Chemistry, Physical
Junbo Chen, Jin Kato, Jason B. Harper, Yihan Shao, Junming Ho
Summary: This study systematically assessed the tautomerization reactions of amino acids and found that molecular mechanics force fields outperformed many semiempirical methods. The errors in QM/QM' and QM/MM models converge slowly with respect to QM region size, requiring 50 or more water molecules to be included for the error to fall below 1 kcal mol(-1) of its pure QM result.
JOURNAL OF PHYSICAL CHEMISTRY B
(2021)
Article
Chemistry, Multidisciplinary
Marin Yokomine, Jumpei Morimoto, Yasuhiro Fukuda, Yota Shiratori, Daisuke Kuroda, Takumi Ueda, Koh Takeuchi, Kouhei Tsumoto, Shinsuke Sando
Summary: In this study, oligo(N-methylalanine) (oligo-NMA) is proposed as a peptide-based molecular scaffold with a minimal structure and a high density of functionalizable sites. Oligo-NMA forms a defined shape in water without hydrogen-bonding networks or ring constraints. It can be easily functionalized on the nitrogens and a-carbons. The usefulness of oligo-NMA is demonstrated by the design of protein ligands.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Microbiology
Agustina Fernandez, Maria Laura Colombo, Lucrecia M. Curto, Gabriela E. Gomez, Jose M. Delfino, Fanny Guzman, Laura Bakas, Ismael Malbran, Sandra E. Vairo-Cavalli
Summary: Fusarium graminearum is the causative agent of Fusarium head blight (FHB), a disease that leads to significant reduction in wheat yield and poses health risks due to mycotoxins in infected grains. Plant defensins are small basic peptides with conserved structures that play a role in host defense, and novel antifungal peptides designed from DefSm2 exhibit promising activity against F. graminearum, suggesting potential for development as fungicidal agents.
FRONTIERS IN MICROBIOLOGY
(2021)
Article
Microbiology
Reyhane Nikookar Golestani, Elahe Ghods, Mosayeb Rostamian, Hamid Madanchi, Ahmad Farhad Talebi
Summary: This study synthesized acylated and amidated derivatives of AurH1 antifungal peptide and investigated their antifungal activity and cytotoxicity. The results showed that amidation at the C-terminal of AurH1 can improve its antifungal properties and cytotoxicity compared to acylation at the N-terminal. Moreover, amidation of the C-terminal does not affect the mechanism of action and time of killing of AurH1.
Article
Biochemistry & Molecular Biology
Ya Gao, Dai-Chuan Huang, Chang Liu, Zi-Long Song, Jing-Rui Liu, Shu-Ke Guo, Jun-Yang Tan, Run-Ling Qiu, Bing Jin, Haifeng Zhang, Nick Mulholland, Xinya Han, Qinfei Xia, Abdallah S. Ali, Dale Guo, Yun Deng, Yu-Cheng Gu, Ming-Zhi Zhang
Summary: This paper focused on replacing the oxazole ring in streptochlorin with the imidazole ring to discover novel analogues, leading to the efficient synthesis of three series of streptochlorin analogues through sequential reactions. Some of the analogues displayed excellent antifungal activity in primary assays, with compounds 4g and 4i showing even more potency than streptochlorin against phytopathogens.
BIOORGANIC & MEDICINAL CHEMISTRY
(2021)
Article
Microbiology
Gladys Pinilla, Yenifer Tatiana Coronado, Gabriel Chaves, Liliana Munoz, Jeannette Navarrete, Luz Mary Salazar, Carlos Pelleschi Taborda, Julian E. Munoz
Summary: Fungal infections have become a major problem in immunosuppressed or ICU patients, and the resistance of fungi to conventional antifungal treatments is increasing. This study evaluated the in vitro antifungal activity of LL-37 analogue peptides against Candida spp. The results suggest that LL37-1 and AC-2 have the best inhibitory effect on Candida strains.
Article
Biochemistry & Molecular Biology
Samaneh Namvar Erbani, Hamid Madanchi, Hatef Ajodani Far, Mosayeb Rostamian, Saman Rahmati, Ali Akbar Shabani
Summary: By modifying antimicrobial peptides through computational methods, a strong antifungal truncated peptide CMt1 with low toxicity was designed. The peptide exerts its antifungal mechanism by invading cell wall and membrane components.
BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS
(2021)
Article
Biochemistry & Molecular Biology
Marcela Vettorazzi, Daniel Insuasty, Santiago Lima, Lucas Gutierrez, Manuel Nogueras, Antonio Marchal, Rodrigo Abonia, Sebastian Andujar, Sarah Spiegel, Justo Cobo, Ricardo D. Enriz
BIOORGANIC CHEMISTRY
(2020)
Article
Chemistry, Physical
Vasilis Tseliou, Tanja Knaus, Jan Vilim, Marcelo F. Masman, Francesco G. Mutti
Article
Chemistry, Medicinal
Andraz Lamut, Ziga Skok, Michaela Barancokova, Lucas J. Gutierrez, Cristina D. Cruz, Paivi Tammela, Gabor Draskovits, Petra Eva Szili, Akos Nyerges, Csaba Pal, Peter Molek, Tomaz Bratkovic, Janez Ilas, Nace Zidar, Anamarija Zega, Ricardo D. Enriz, Danijel Kikelj, Tihomir Tomaic
FUTURE MEDICINAL CHEMISTRY
(2020)
Article
Chemistry, Applied
M. J. Germano, M. D. Munoz, M. C. Della-Vedova, G. E. Feresin, M. Rinaldi-Tosi, R. D. Enriz, D. C. Ramirez, F. A. Giannini
Summary: The study evaluated the antioxidant and anti-inflammatory activity of waste product from wine production, finding that extracts from Syrah grape had high levels of total phenols and flavonoids, as well as strong antioxidant and anti-inflammatory effects.
NATURAL PRODUCT RESEARCH
(2021)
Article
Biochemistry & Molecular Biology
Ludmila E. Campos, Francisco Garibotto, Emilio Angelina, Jiri Kos, Tomas Gonec, Pavlina Marvanova, Marcela Vettorazzi, Michal Oravec, Izabela Jendrzejewska, Josef Jampilek, Sergio E. Alvarez, Ricardo D. Enriz
BIOORGANIC CHEMISTRY
(2020)
Article
Chemistry, Multidisciplinary
Vasilis Tseliou, Don Schilder, Marcelo F. Masman, Tanja Knaus, Francesco G. Mutti
Summary: This study showcases the creation of new variants utilizing the ADH activity of LysEDH, resulting in enhanced catalytic activity for the reduction of substituted benzaldehydes and arylaliphatic aldehydes. Additionally, the engineered dehydrogenases exhibited dual AmDH/ADH activity for the reductive amination of aldehydes and ketones, showing potential for direct conversion of alcohols into amines.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Chemistry, Physical
Sebastian A. Andujar, Lucas J. Gutierrez, Ricardo D. Enriz, Hector A. Baldoni
Summary: The study revealed a large network of different types of interactions between SARS-CoV-2 RBD and hACE2, including hydrogen bonding, salt bridges, and hydrophobic interactions stabilizing the complex. Primary amino acids Tyr449, Leu455, Phe456, Ala475, Phe486, Gln493, Gly496, Gln498, Thr500, Asn501, Gly502, and Tyr505 were identified as forming the main interface between the two.
MOLECULAR SIMULATION
(2021)
Article
Chemistry, Physical
Rodolfo D. Porasso, Matias Sancho, Mercedes Parajo, Luis Garcia-Rio, Ricardo D. Enriz
Summary: The study examined the stereo-electronic effects of methyl substituents in pyridine axles in different complexes of pseudorotaxanes. Utilizing molecular dynamics and quantum mechanical calculations, along with molecular electrostatic potentials for visualization, the researchers analyzed the behaviors of these complexes based on the positions of methyl substituents. The combination of experimental NMR spectroscopy analysis and theoretical simulations demonstrated the key roles of both electronic and steric effects in the formation of such complexes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Rodrigo D. Tosso, M. Natalia C. Zarycz, Ayelen Schiel, Luisa Goicoechea Moro, Hector A. Baldoni, Emilio Angelina, Ricardo D. Enriz
Summary: This study reports the potential energy surfaces of phenyletilamine (PEA) and meta-tyramine (m-OH-PEA) at the D-2 dopamine receptor binding site for the first time and investigates their conformational flexibility using molecular simulation techniques. The results indicate that docking calculations can be satisfactory with caution and extra simulations. Combined techniques such as docking/MD/hybrid QM-MM/QTAIM and NMR shielding calculations are important for obtaining more accurate results and understanding the molecular interactions in ligand-receptor complexes.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2022)
Article
Chemistry, Physical
Lucas J. Gutierrez, Rodrigo D. Tosso, M. Natalia C. Zarycz, Ricardo D. Enriz, Hector A. Baldoni
Summary: This study used computational methods to analyze the structural and energetic interactions between antibodies from convalescent COVID-19 patients and the SARS-CoV-2 virus. The findings provide valuable information for understanding vaccine design and immune complex formation.
MOLECULAR SIMULATION
(2022)
Article
Chemistry, Multidisciplinary
Lucas J. Gutierrez, Marcela Vettorazzi, Jaka Dernovsek, Martina Durcik, Lucija Peterlin Masic, Tihomir Tomasic, Ricardo D. Enriz
Summary: In this study, we investigated the inhibitory activity of 4,5,6,7-tetrahydrobenzo[d]thiazole-2,6-diamine derivatives on bacterial DNA gyrase B (GyrB) through theoretical and experimental approaches. Our results revealed that QTAIM calculations can effectively quantify molecular interactions and determine the amino acids that interact with the ligands. Additionally, our simulations showed that this method can predict the affinity and potential activity of compounds that have not been synthesized.
NEW JOURNAL OF CHEMISTRY
(2023)
Article
Chemistry, Medicinal
Ezequiel N. Frigini, Rodolfo D. Porasso, Tamas Beke-Somfai, Jose Javier Lopez Cascales, Ricardo D. Enriz, Sergio Pantano
Summary: In this article, the molecular level action mechanisms of short antimicrobial peptides are explored through multiscale molecular dynamics simulations. The simulations reveal that mechanical inhomogeneities appear in the membrane when the threshold concentration of peptides on the membrane is reached, leading to membrane rupture. These findings assist in the design of new small antimicrobial peptides.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2023)
Article
Chemistry, Multidisciplinary
Oscar Parravicini, Emilio Angelina, Roque Spinelli, Francisco Garibotto, Alvaro S. Siano, Laura Vila, Nuria Cabedo, Diego Cortes, Ricardo D. Enriz
Summary: A new series of substituted pyrrolo[2,1-a]isoquinolin-3-one derivatives were designed, synthesized, and evaluated for their inhibitory activity against AChE and BChE enzymes, with some showing stronger inhibition than the reference compound rivastigmine. Molecular modeling studies highlighted the importance of interactions with the CAS esteratic site for the inhibitory effect of these compounds, while also suggesting that strong interactions with both CAS and PAS sites might be beneficial for inhibition.
NEW JOURNAL OF CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Florencia Carmona-Viglianco, Daniel Zaragoza-Puchol, Oscar Parravicini, Adriana Garro, Ricardo D. Enriz, Gabriela E. Feresin, Marcela Kurina-Sanz, Alejandro A. Orden
NEW JOURNAL OF CHEMISTRY
(2020)
