Agrochemistry and food chemistry

Galvez-Llompart, M., Hierrezuelo, J., Blasco, M., Zanni, R., Galvez, J., de Vicente, A., ... & Romero, D. (2024). Targeting bacterial growth in biofilm conditions: rational design of novel inhibitors to mitigate clinical and food contamination using QSAR. Journal of Enzyme Inhibition and Medicinal Chemistry, 39(1), 2330907. 

Galvez-Llompart, M., Zanni, R., Vela-Corcía, D., Polonio, Á., Perez-Gimenez, F., Martínez-Cruz, J., ... & Galvez, J. (2024). Rational design of a potential new nematicide targeting chitin deacetylase. Journal of Agricultural and Food Chemistry, 72(5), 2482-2491. 

Galvez-Llompart, M., Zanni, R., Manyes, L., & Meca, G. (2023). Elucidating the mechanism of action of mycotoxins through machine learning-driven QSAR models: Focus on lipid peroxidation. Food and Chemical Toxicology, 182, 114120. 

Zanni, R., Martínez-Cruz, J., Gálvez-Llompart, M., Fernández-Ortuño, D., Romero, D., García-Domènech, R., ... & Gálvez, J. (2022). Rational design of chitin deacetylase inhibitors for sustainable agricultural use based on molecular topology. Journal of Agricultural and Food Chemistry, 70(41), 13118-13131. 

Martínez-Cruz, J. M., Polonio, Á., Zanni, R., Romero, D., Gálvez, J., Fernández-Ortuño, D., & Pérez-García, A. (2021). Chitin deacetylase, a novel target for the design of agricultural fungicides. Journal of Fungi, 7(12), 1009. 

Galvez-Llompart, M., Zanni, R., Galvez, J., & Garcia-Domenech, R. (2020). Molecular topology QSAR strategy for crop protection: new natural fungicides with chitin inhibitory activity. ACS omega, 5(27), 16358-16365. 

Zanni, R., Galvez-Llompart, M., Garcia-Pereira, I., Galvez, J., & Garcia-Domenech, R. (2019). Molecular topology and QSAR multi-target analysis to boost the in silico research for fungicides in agricultural chemistry. Molecular Diversity, 23, 371-379. 

Vincent, B., Jesús, G. S., María, G. L., Jorge, G., & Ramón, G. D. (2016). Biodegradability Prediction of Fragrant Molecules by Molecular Topology. 

Pharma and toxicology

Alp, M., Misturini, A., Sastre, G., & Gálvez‐Llompart, M. (2023). Drug screening of α‐amylase inhibitors as candidates for treating diabetes. Journal of Cellular and Molecular Medicine, 27(15), 2249-2260. 

Galvez-Llompart, M., Zanni, R., Galvez, J., Basak, S. C., & Goyal, S. M. (2022). COVID-19 and the importance of being prepared: A multidisciplinary strategy for the discovery of antivirals to combat pandemics. Biomedicines, 10(6), 1342. 

Galvez-Llompart, M., Zanni, R., Garcia-Domenech, R., & Galvez, J. (2022). How Molecular Topology Can Help in Amyotrophic Lateral Sclerosis (ALS) Drug Development: A Revolutionary Paradigm for a Merciless Disease. Pharmaceuticals, 15(1), 94. 

Galvez-Llompart, M., Ocello, R., Rullo, L., Stamatakos, S., Alessandrini, I., Zanni, R., ... & Recanatini, M. (2021). Targeting the JAK/STAT pathway: a combined ligand-and target-based approach. Journal of Chemical Information and Modeling, 61(6), 3091-3108. 

Galvez, J., Zanni, R., Galvez-Llompart, M., & Benlloch, J. M. (2021). Macrolides may prevent severe acute respiratory syndrome coronavirus 2 entry into cells: A quantitative structure activity relationship study and experimental validation. Journal of chemical information and modeling, 61(4), 2016-2025. 

Zanni, R., Galvez-Llompart, M., Machuca, J., Garcia-Domenech, R., Recacha, E., Pascual, A., ... & Galvez, J. (2017). Molecular topology: A new strategy for antimicrobial resistance control. European Journal of Medicinal Chemistry, 137, 233-246. 

Gálvez-Llompart, M., Recio, M. C., García-Domenech, R., & Gálvez, J. (2017). Molecular topology: a strategy to identify novel compounds against ulcerative colitis. Molecular diversity, 21, 219-234. 

Zanni, R., Galvez-Llompart, M., Morell, C., Rodriguez-Henche, N., Diaz-Laviada, I., Recio-Iglesias, M. C., ... & Galvez, J. (2015). Novel cancer chemotherapy hits by molecular topology: Dual Akt and Beta-catenin inhibitors. PLoS One, 10(4), e0124244. 

Caboni, L., Galvez-Llompart, M., Galvez, J., Blanco, F., Rubio-Martinez, J., Fayne, D., & Lloyd, D. G. (2014). Molecular topology applied to the discovery of 1-benzyl-2-(3-fluorophenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2 h-pyrrole-5-one as a non-ligand-binding-pocket antiandrogen. Journal of Chemical Information and Modeling, 54(10), 2953-2966. 

Wang, J., Land, D., Ono, K., Galvez, J., Zhao, W., Vempati, P., ... & Pasinetti, G. M. (2014). Molecular topology as novel strategy for discovery of drugs with aβ lowering and anti-aggregation dual activities for Alzheimer’s disease. PloS one, 9(3), e92750. 

García-Domenech, R., Zanni, R., Galvez-Llompart, M., & Vicente de Julian-Ortiz, J. (2013). Modeling anti-allergic natural compounds by molecular topology. Combinatorial Chemistry & High Throughput Screening, 16(8), 628-635. 

Galvez-Llompart, M., Galvez, J., Garcia-Domenech, R., & Kier, L. B. (2012). Modeling drug-induced anorexia by molecular topology. Journal of chemical information and modeling, 52(5), 1337-1344. 

Jasinski, P., Zwolak, P., Isaksson Vogel, R., Bodempudi, V., Terai, K., Galvez, J., ... & Dudek, A. Z. (2011). MT103 inhibits tumor growth with minimal toxicity in murine model of lung carcinoma via induction of apoptosis. Investigational new drugs, 29, 846-852. 

Jasinski, P., Welsh, B., Galvez, J., Land, D., Zwolak, P., Ghandi, L., ... & Dudek, A. Z. (2008). A novel quinoline, MT477: suppresses cell signaling through Ras molecular pathway, inhibits PKC activity, and demonstrates in vivo anti-tumor activity against human carcinoma cell lines. Investigational new drugs, 26, 223-232. 

Mahmoudi, N., de Julian-Ortiz, J. V., Ciceron, L., Galvez, J., Mazier, D., Danis, M., ... & García-Domenech, R. (2006). Identification of new antimalarial drugs by linear discriminant analysis and topological virtual screening. Journal of Antimicrobial Chemotherapy, 57(3), 489-497. 

Chemistry

Gálvez‐Llompart, M., & Sastre, G. (2023). Machine Learning Search for Suitable Structure Directing Agents for the Synthesis of Beta (BEA) Zeolite Using Molecular Topology and Monte Carlo Techniques. AI‐Guided Design and Property Prediction for Zeolites and Nanoporous Materials, 61-80. 

Gálvez-Llompart, M., Galvez, J., Rey, F., & Sastre, G. (2020). Identification of new templates for the synthesis of BEA, BEC, and ISV zeolites using molecular topology and Monte Carlo techniques. Journal of Chemical Information and Modeling, 60(6), 2819-2829. 

Gálvez-Llompart, M., Cantín, A., Rey, F., & Sastre, G. (2019). Computational screening of structure directing agents for the synthesis of zeolites. A simplified model. Zeitschrift für Kristallographie-Crystalline Materials, 234(7-8), 451-460. 

Galvez, J., Zanni, R., Galvez-Llompart, M., & García-Domenech, R. (2017). The Past within the Future. Graph Eigenvalues as Powerful Discriminant Variables in Drug Design. MATCH Commun. Math. Comput. Chem, 78, 5-16. 

Galvez, J., Garcia, R., Salabert, M. T., & Soler, R. (1994). Charge indexes. New topological descriptors. Journal of Chemical Information and Computer Sciences, 34(3), 520-525. 

García-Domenech, R., Gálvez, J., de Julián-Ortiz, J. V., & Pogliani, L. (2008). Some new trends in chemical graph theory. Chemical Reviews, 108(3), 1127-1169.