Search Results - "Zamora, William J."

Structural, energetic and lipophilic analysis of SARS-CoV-2 non-structural protein 9 (NSP9) by de O. Araújo, Jéssica, Pinheiro, Silvana, Zamora, William J., Alves, Cláudio Nahum, Lameira, Jerônimo, Lima, Anderson H.

“…In SARS-CoV-2 replication complex, the Non-structural protein 9 (Nsp9) is an important RNA binding subunit in the RNA-synthesizing machinery. The dimeric forms…”
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Antibiotic Resistance and Food Safety: Perspectives on New Technologies and Molecules for Microbial Control in the Food Industry by Wu-Wu, Jannette Wen Fang, Guadamuz-Mayorga, Carolina, Oviedo-Cerdas, Douglas, Zamora, William J

“…Antibiotic resistance (ABR) has direct and indirect repercussions on public health and threatens to decrease the therapeutic effect of antibiotic treatments…”
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Navigating the Chemical Space and Chemical Multiverse of a Unified Latin American Natural Product Database: LANaPDB by Gómez-García, Alejandro, Jiménez, Daniel A. Acuña, Zamora, William J, Barazorda-Ccahuana, Haruna L, Chávez-Fumagalli, Miguel Á, Valli, Marilia, Andricopulo, Adriano D, Bolzani, Vanderlan da S, Olmedo, Dionisio A, Solís, Pablo N, Núñez, Marvin J, Rodríguez Pérez, Johny R, Valencia Sánchez, Hoover A, Cortés Hernández, Héctor F, Medina-Franco, José L

“…The number of databases of natural products (NPs) has increased substantially. Latin America is extraordinarily rich in biodiversity, enabling the…”
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Critical Assessment of pH‐Dependent Lipophilicity Profiles of Small Molecules: Which One Should We Use and In Which Cases? by Bertsch, Esteban, Suñer, Sebastián, Pinheiro, Silvana, Zamora, William J.

“…Lipophilicity is a physicochemical property with wide relevance in drug design, computational biology, food, environmental and medicinal chemistry…”
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Critical Assessment of pH‐Dependent Lipophilicity Profiles of Small Molecules: Which One Should We Use and In Which Cases? by Bertsch, Esteban, Suñer, Sebastián, Pinheiro, Silvana, Zamora, William J.

“…The front cover artwork is provided by CBio3 Laboratory and Computational Toxicology and Artificial Intelligence Laboratory (LaToxCIA) both at the University…”
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Unraveling the encrypted lipophilicity of disulfide bridges in the molecular architecture of proteins and peptides: A machine learning approach in structural bioinformatics by Zamora, William J., Rodríguez, Jose, García, Adriana, Pinheiro, Silvana

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Front Cover: Critical Assessment of pH‐Dependent Lipophilicity Profiles of Small Molecules: Which One Should We Use and In Which Cases? (ChemPhysChem 24/2023) by Bertsch, Esteban, Suñer, Sebastián, Pinheiro, Silvana, Zamora, William J.

“…The Front Cover shows the formalisms commonly used to determine the pH‐dependent lipophilicity profile of ionizable compounds. More information can be found in…”
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Molecular characteristics of several drugs evaluated from solvent/water partition measurements: Solvation parameters and intramolecular hydrogen bond indicator by Ruiz, Rebeca, Zamora, William J., Ràfols, Clara, Bosch, Elisabeth

“…•Drug experimental partition in solvent/water (octanol, chloroform, toluene, dodecane).•Derivation of drug solvation parameters from partition…”
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Multiple linear regression models for predicting the n‑octanol/water partition coefficients in the SAMPL7 blind challenge by Lopez, Kenneth, Pinheiro, Silvana, Zamora, William J.

“…A multiple linear regression model called MLR-3 is used for predicting the experimental n -octanol/water partition coefficient (log P N ) of 22 N -sulfonamides…”
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Development of a Structure-Based, pH-Dependent Lipophilicity Scale of Amino Acids from Continuum Solvation Calculations by Zamora, William J, Campanera, Josep M, Luque, F. Javier

“…Lipophilicity is a fundamental property to characterize the structure and function of proteins, motivating the development of lipophilicity scales. We report a…”
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Prediction of pH-Dependent Hydrophobic Profiles of Small Molecules from Miertus–Scrocco–Tomasi Continuum Solvation Calculations by Zamora, William J, Curutchet, Carles, Campanera, Josep M, Luque, F. Javier

“…Hydrophobicity is a key physicochemical descriptor used to understand the biological profile of (bio)­organic compounds as well as a broad variety of…”
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Prediction of n-octanol/water partition coefficients and acidity constants (pKa) in the SAMPL7 blind challenge with the IEFPCM-MST model by Viayna, Antonio, Pinheiro, Silvana, Curutchet, Carles, Luque, F. Javier, Zamora, William J.

“…Within the scope of SAMPL7 challenge for predicting physical properties, the Integral Equation Formalism of the Miertus-Scrocco-Tomasi (IEFPCM/MST) continuum…”
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Latin American Natural Product Database (LANaPDB): An Update by Gómez-García, Alejandro, Acuña Jiménez, Daniel A, Zamora, William J, Barazorda-Ccahuana, Haruna L, Chávez-Fumagalli, Miguel Á., Valli, Marilia, Andricopulo, Adriano D, Bolzani, Vanderlan da S, Olmedo, Dionisio A, Solís, Pablo N, Núñez, Marvin J, Rodríguez Pérez, Johny R, Valencia Sánchez, Hoover A, Cortés Hernández, Héctor F, Mosquera Martinez, Oscar M, Medina-Franco, José L

“…Natural product (NP) databases are crucial tools in computer-aided drug design (CADD). Over the past decade, there has been a worldwide effort to assemble…”
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Prediction of the n-octanol/water partition coefficients in the SAMPL6 blind challenge from MST continuum solvation calculations by Zamora, William J., Pinheiro, Silvana, German, Kilian, Ràfols, Clara, Curutchet, Carles, Luque, F. Javier

“…The IEFPCM/MST continuum solvation model is used for the blind prediction of n -octanol/water partition of a set of 11 fragment-like small molecules within the…”
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Updating and profiling the natural product‐likeness of Latin American compound libraries by Gómez‐García, Alejandro, Prinz, Ann‐Kathrin, Jiménez, Daniel A. Acuña, Zamora, William J., Barazorda‐Ccahuana, Haruna L., Chávez‐Fumagalli, Miguel Á., Valli, Marilia, Andricopulo, Adriano D., S. Bolzani, Vanderlan, Olmedo, Dionisio A., Solís, Pablo N., Núñez, Marvin J., Rodríguez Pérez, Johny R., Sánchez, Hoover A. Valencia, Cortés Hernández, Héctor F., Mosquera Martinez, Oscar M., Koch, Oliver, Medina‐Franco, José L.

“…Compound databases of natural products play a crucial role in drug discovery and development projects and have implications in other areas, such as food…”
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Trends and challenges in chemoinformatics research in Latin America by Miranda-Salas, Jazmín, Peña-Varas, Carlos, Valenzuela Martínez, Ignacio, Olmedo, Dionisio A., Zamora, William J., Chávez-Fumagalli, Miguel Angel, Azevedo, Daniela Q., Castilho, Rachel Oliveira, Maltarollo, Vinicius G., Ramírez, David, Medina-Franco, José L.

“…Chemoinformatics is an independent inter-discipline with a broad impact in drug design and discovery, medicinal chemistry, biochemistry, analytical and organic…”
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Crystal Forms of the Antihypertensive Drug Irbesartan: A Crystallographic, Spectroscopic, and Hirshfeld Surface Analysis Investigation by Araya-Sibaja, Andrea Mariela, Fandaruff, Cinira, Guevara-Camargo, Ana María, Vargas-Huertas, Felipe, Zamora, William J, Vega-Baudrit, José Roberto, Guillén-Girón, Teodolito, Navarro-Hoyos, Mirtha, Paoli, Paola, Rossi, Patrizia, Jones, William

“…The design of new pharmaceutical solids with improved physical and chemical properties can be reached through in-detail knowledge of the noncovalent…”
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Insights into the Effect of the Membrane Environment on the Three-dimensional Structure-function Relationship of Antimicrobial Peptides by Zamora, William J., De Souza, Silvana, Separovic, Frances, Luque, Fco. Javier

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