Chemistry
Listando 28 trabajos del autor/autora 38
Lista de trabajos en el área Chemistry
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Article
Evaluation of the Anti-Diabetic Activity of Some Common Herbs and Spices: Providing New Insights with Inverse Virtual Screening
Pereira, Andreia S. P.; Banegas-Luna, Antonio J.; Pena-Garcia, Jorge; Perez-Sanchez, Horacio; Apostolides, Zeno
MOLECULES
(2019)
DOI /
10.3390/molecules24224030
Green published, Gold
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13
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0
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1
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0
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Article
Combined Structure and Ligand-Based Design of Selective Acetylcholinesterase Inhibitors
Perez-Sanchez, Horacio; den Haan, Helena; Perez-Garrido, Alfonso; Pena-Garcia, Jorge; Chakraborty, Sandipan; Orhan, Ilkay Erdogan; Deniz, Fatma Sezer Senol; Manuel Villalgordo, Jose
JOURNAL OF CHEMICAL INFORMATION AND MODELING
1549-9596 (2021)
DOI /
10.1021/acs.jcim.0c00463
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9
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Review
Application advances of deep learning methods for de novo drug design and molecular dynamics simulation
Bai, Qifeng; Liu, Shuo; Tian, Yanan; Xu, Tingyang; Banegas-Luna, Antonio Jesus; Perez-Sanchez, Horacio; Huang, Junzhou; Liu, Huanxiang; Yao, Xiaojun
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
1759-0876 (2021)
DOI /
10.1002/wcms.1581
Hybrid
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23
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Article
Intermolecular Carbonyl-olefin Metathesis with Vinyl Ethers Catalyzed by Homogeneous and Solid Acids in Flow
Angel Rivero-Crespo, Miguel; Tejeda-Serrano, Maria; Perez-Sanchez, Horacio; Pedro Ceron-Carrasco, Jose; Leyva-Perez, Antonio
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
1433-7851 (2019)
DOI /
10.1002/anie.201909597
Green published, Green submitted
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23
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Article
Current Status of Carbohydrates Information in the Protein Data Bank
de Meirelles, Joao L.; Nepomuceno, Felipe C.; Pena-Garcia, Jorge; Schmidt, Ricardo Rodriguez; Perez-Sanchez, Horacio; Verli, Hugo
JOURNAL OF CHEMICAL INFORMATION AND MODELING
1549-9596 (2020)
DOI /
10.1021/acs.jcim.9b00874
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1
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1
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Article
Profiling Auspicious Butyrylcholinesterase Inhibitory Activity of Two Herbal Molecules: Hyperforin and Hyuganin C
Orhan, Ilkay Erdogan; Deniz, F. Sezer Senol; Traedal-Henden, Steinar; Ceron-Carrasco, Jose P.; den Haan, Helena; Pena-Garcia, Jorge; Perez-Sanchez, Horacio; Emerce, Esra; Skalicka-Wozniak, Krystyna
CHEMISTRY & BIODIVERSITY
1612-1872 (2019)
DOI /
10.1002/cbdv.201900017
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1
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Article
Norditerpenoids with Selective Anti-Cholinesterase Activity from the Roots ofPerovskia atriplicifoliaBenth.
Slusarczyk, Sylwester; Senol Deniz, F. Sezer; Abel, Renata; Pecio, Lukasz; Perez-Sanchez, Horacio; Ceron-Carrasco, Jose P.; den-Haan, Helena; Banerjee, Priyanka; Preissner, Robert; Krzyzak, Edward; Oleszek, Wieslaw; E. Orhan, Ilkay; Matkowski, Adam
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
1661-6596 (2020)
DOI /
10.3390/ijms21124475
Green accepted, Green published, Gold
Mentions
15
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Article
Computational Prediction of Potential Inhibitors of the Main Protease of SARS-CoV-2
Abel, Renata; Ramos, Maria Paredes; Chen, Qiaofeng; Perez-Sanchez, Horacio; Coluzzi, Flaminia; Rocco, Monica; Marchetti, Paolo; Mura, Cameron; Simmaco, Maurizio; Bourne, Philip E.; Preissner, Robert; Banerjee, Priyanka
FRONTIERS IN CHEMISTRY
2296-2646 (2020)
DOI /
10.3389/fchem.2020.590263
Gold, Green published
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13
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Article
Inhibition of immunosuppressive indoleamine 2,3-dioxygenase by targeting the heme and apo-form
Pradhan, Nirmalya; Akhtar, Nasim; Nath, Barnali; Pena-Garcia, Jorge; Gupta, Anjali; Perez-Sanchez, Horacio; Kumar, Sachin; Manna, Debasis
CHEMICAL COMMUNICATIONS
1359-7345 (2021)
DOI /
10.1039/d0cc06942f
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9
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Article
Comprehensive Characterization of Linalool-HP-beta-Cyclodextrin Inclusion Complexes
Isabel Rodriguez-Lopez, Maria; Teresa Mercader-Ros, Maria; Lucas-Abellan, Carmen; Antonio Pellicer, Jose; Perez-Garrido, Alfonso; Perez-Sanchez, Horacio; Josefa Yanez-Gascon, Maria; Antonio Gabaldon, Jose; Nunez-Delicado, Estrella
MOLECULES
(2020)
DOI /
10.3390/molecules25215069
Gold, Green published
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5
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Article
Exploring African Medicinal Plants for Potential Anti-Diabetic Compounds with the DIA-DB Inverse Virtual Screening Web Server
Pereira, Andreia S. P.; den Haan, Helena; Pena-Garcia, Jorge; Moreno, Marien M.; Perez-Sanchez, Horacio; Apostolides, Zeno
MOLECULES
(2019)
DOI /
10.3390/molecules24102002
Gold, Green published
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0
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3
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Article
The role of different sampling methods in improving biological activity prediction using deep belief network
Ghasemi, Fahimeh; Fassihi, Afshin; Perez-Sanchez, Horacio; Dehnavi, Alireza Mehri
JOURNAL OF COMPUTATIONAL CHEMISTRY
0192-8651 (2017)
DOI /
10.1002/jcc.24671
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5
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Computational aided acetaminophen - phthalic acid molecularly imprinted polymer design for analytical determination of known and new developed recreational drugs
Paredes-Ramos, M.; Sabin-Lopez, A.; Pena-Garcia, J.; Perez-Sanchez, H.; Lopez-Vilarino, J. M.; De Vicente, M. E. Sastre
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
1093-3263 (2020)
DOI /
10.1016/j.jmgm.2020.107627
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7
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0
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BRUSELAS: HPC Generic and Customizable Software Architecture for 3D Ligand-Based Virtual Screening of Large Molecular Databases
Banegas-Luna, Antonio J.; Ceron-Carrasco, Jose P.; Puertas-Martin, Savins; Perez-Sanchez, Horacio
JOURNAL OF CHEMICAL INFORMATION AND MODELING
1549-9596 (2019)
DOI /
10.1021/acs.jcim.9b00279
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3
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0
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Article
Conformation Transition of Intracellular Part of Glucagon Receptor in Complex With Agonist Glucagon by Conventional and Accelerated Molecular Dynamics Simulations
Bai, Qifeng; Tan, Shuoyan; Perez-Sanchez, Horacio; Feng, Haixia; Feng, Liya; Liu, Huanxiang; Yao, Xiaojun
FRONTIERS IN CHEMISTRY
2296-2646 (2019)
DOI /
10.3389/fchem.2019.00851
Gold DOAJ, Green published
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2
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0
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Evaluation of estrogenic activity of red clover (Trifolium pratense L.) sprouts cultivated under different conditions by content of isoflavones, calorimetric study and molecular modelling
Budryn, Grazyna; Galazka-Czarnecka, Ilona; Brzozowska, Ewelina; Grzelczyk, Joanna; Mostowski, Radoslaw; Zyzelewicz, Dorota; Ceron-Carrasco, Jose P.; Perez-Sanchez, Horacio
FOOD CHEMISTRY
0308-8146 (2018)
DOI /
10.1016/j.foodchem.2017.10.100
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3
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Investigation of ECD conformational transition mechanism of GLP-1R by molecular dynamics simulations and Markov state model
Zhang, Jintu; Bai, Qifeng; Perez-Sanchez, Horacio; Shang, Shuxia; An, Xiaoli; Yao, Xiaojun
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
1463-9076 (2019)
DOI /
10.1039/c9cp00080a
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2
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Prediction and characterization of influenza virus polymerase inhibitors through blind docking and ligand based virtual screening
Perez-Sanchez, Horacio; Kumar, D. Thirumal; Doss, C. George Priya; Rodriguez-Schmidt, Ricardo; Pedro Ceron-Carrasco, Jose; Pena-Garcia, Jorge; Ye, Zi-Wei; Yuan, Shuofeng; Guenther, Stefan
JOURNAL OF MOLECULAR LIQUIDS
0167-7322 (2021)
DOI /
10.1016/j.molliq.2020.114784
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3
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OptiPharm: An evolutionary algorithm to compare shape similarity
Puertas-Martin, S.; Redondo, J. L.; Ortigosa, P. M.; Perez-Sanchez, H.
SCIENTIFIC REPORTS
2045-2322 (2019)
DOI /
10.1038/s41598-018-37908-6
Green published, Gold
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3
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0
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Ligand-based virtual screening, molecular docking, and molecular dynamics of eugenol analogs as potential acetylcholinesterase inhibitors with biological activity against Spodoptera frugiperda
Mendez-Alvarez, Domingo; Herrera-Mayorga, Veronica; Juarez-Saldivar, Alfredo; Paz-Gonzalez, Alma D.; Ortiz-Perez, Eyra; Bandyopadhyay, Debasish; Perez-Sanchez, Horacio; Rivera, Gildardo
MOLECULAR DIVERSITY
1381-1991 (2021)
DOI /
10.1007/s11030-021-10312-5
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2
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Review
Towards the Interpretability of Machine Learning Predictions for Medical Applications Targeting Personalised Therapies: A Cancer Case Survey
Banegas-Luna, Antonio Jesus; Pena-Garcia, Jorge; Iftene, Adrian; Guadagni, Fiorella; Ferroni, Patrizia; Scarpato, Noemi; Zanzotto, Fabio Massimo; Bueno-Crespo, Andres; Perez-Sanchez, Horacio
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
1661-6596 (2021)
DOI /
10.3390/ijms22094394
Green published, Gold
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2
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0
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Article
Multifunctional Peptides from Spanish Dry-Cured Pork Ham: Endothelial Responses and Molecular Modeling Studies
Maria Martinez-Sanchez, Sara; Perez-Sanchez, Horacio; Antonio Gabaldon, Jose; Abellan-Aleman, Jose; Montoro-Garcia, Silvia
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
1661-6596 (2019)
DOI /
10.3390/ijms20174204
Green published, Green submitted, Gold
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4
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Article
Antibodies as Carrier Molecules: Encapsulating Anti-Inflammatory Drugs inside Herceptine
Pedro Ceron-Carrasco, Jose; Perez-Sanchez, Horacio; Zuniga, Jose; Requena, Alberto
JOURNAL OF PHYSICAL CHEMISTRY B
1520-6106 (2018)
DOI /
10.1021/acs.jpcb.7b10749
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1
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Encapsulation of triclosan within 2-hydroxypropyl-beta-cyclodextrin cavity and its application in the chemisorption of rhodamine B dye
Maniyazagan, Munisamy; Chakraborty, Sandipan; Perez-Sanchez, Horacio; Stalin, Thambusamy
JOURNAL OF MOLECULAR LIQUIDS
0167-7322 (2019)
DOI /
10.1016/j.molliq.2019.02.113
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1
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Fuzzy clustering as rational partition method for QSAR
Perez-Garrido, Alfonso; Giron-Rodriguez, Francisco; Bueno-Crespo, Andres; Soto, Jesus; Perez-Sanchez, Horacio; Morales Helguera, Aliuska
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS
0169-7439 (2017)
DOI /
10.1016/j.chemolab.2017.04.006
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2
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Evaluation of Isoflavones as Bone Resorption Inhibitors upon Interactions with Receptor Activator of Nuclear Factor-kappa B Ligand (RANKL)
Zaklos-Szyda, Malgorzata; Budryn, Grazyna; Grzelczyk, Joanna; Perez-Sanchez, Horacio; Zyzelewicz, Dorota
MOLECULES
(2020)
DOI /
10.3390/molecules25010206
Gold DOAJ, Green published
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1
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DIA-DB: A Database and Web Server for the Prediction of Diabetes Drugs
Perez-Sanchez, Horacio; den-Haan, Helena; Pena-Garcia, Jorge; Lozano-Sanchez, Jesus; Martinez Moreno, Maria Encarnacion; Sanchez-Perez, Antonia; Munoz, Andres; Ruiz-Espinosa, Pedro; Pereira, Andreia S. P.; Katsikoudi, Antigoni; Gabaldon Hernandez, Jose Ant
JOURNAL OF CHEMICAL INFORMATION AND MODELING
1549-9596 (2020)
DOI /
10.1021/acs.jcim.0c00107
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1
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Molecular insight into silk fibroin based delivery vehicle for amphiphilic drugs: Synthesis, characterization and molecular dynamics studies
Montalban, Mercedes G.; Chakraborty, Sandipan; Pena-Garcia, Jorge; Verli, Hugo; Villora, Gloria; Perez-Sanchez, Horacio; Guillermo Diaz-Banos, F.
JOURNAL OF MOLECULAR LIQUIDS
0167-7322 (2020)
DOI /
10.1016/j.molliq.2019.112156
