Year of publication: 2021
The main objective of the Chemoinformatics and Nutrition research group is the identification of bioactive molecules in molecular databases that can be used in the development of medical applications (treatment of diabetes mellitus, chronic inflammation, antivirals, anticancer, etc.) as well as skin cosmetics, self-tanning, etc.) or functional food (prevention of diabetes mellitus and chronic inflammation). To achieve these objectives we use computational tools of our own creation as well as those of others.
Santiago García-Vallvé
The Chemoinformatics and Nutrition (QiN) research group uses computational tools to identify bioactive molecules with medical, cosmetic and nutritional applications. Its main lines include the search for antivirals (SARS-CoV-2, Dengue, Zika), anticancer (for head and neck cancer) and collaboration with other scientific groups.
He is also working on the development of natural depigmenting products, bioactive peptides and enzyme inhibitors such as protease of SARS-CoV-2. therapeutics.
Title: Desarrollo de nuevas herramientas computacionales para el descubrimiento de fármacos contra las pandemias actuales y futuras (NEXT-PANDEMICS)
Principal Investigator: Santiago Garcia Vallvé i Francesc d’Assís Serratosa Casanelles
Collaborating researchers: Gerard Pujadas Anguiano, Maria Carmen Julià Ferré, Susana Maria Alvarez Fernandez
File code: PID2022-138327OB-I00
Amount: 45.000€
Start date: 01/09/2023
End date: 31/08/2026
Funding agency: MINISTERIO DE CIENCIA Y INNOVACION
Title: Quimioinformàtica i Nutrició
Principal Investigator: Gerard Pujadas Anguiano
Collaborating researchers: Santiago Garcia Vallvé, Pere Puigbò Avalos, Bryan Percy Saldivar Espinoza i Guillem Macip Sancho
File code: 2021 SGR 00031
Amount: 0€
Start date: 01/01/2022
End date: 30/06/2025
Funding agency: AGENCIA DE GESTIO D’AJUTS UNIVERSITARIS
Title: Aproximació tècnica integrada pel descobriment de nous compostos bioactius amb propietats beneficioses per la salut cutània.
Principal Investigator: Miquel Mulero Abellán
Collaborating researchers: Gerard Pujadas Anguiano, Santiago Garcia Vallvé, Begoña Muguerza
File code: R2B2023/06
Amount: 10.000 €
Start date: 12/04/2023
End date: 31/12/2023
Funding agency: Fundació URV
Title: PEPTIDEGO: Una plataforma bioinformàtica per la valorització i el guiatge en l’obtenció en condicions industrials de pèptids bioactius procedents de subproductes i excedents de la indústria agroalimentària.
Principal Investigator: Gerard Pujadas Anguiano
Collaborating researchers: Santiago Garcia Vallvé, Adrià Cereto-Massagué
File code: R2B2022/06
Amount: 10.000 €
Start date: 12/04/2022
End date: 31/12/2022
Funding agency: Fundació URV
Title: ESTUDIO BIOCOMPUTACIONAL PARA IDENTIFICAR LAS DIANAS MOLECULARES DEL EFECTO ANTIMICROBIANO DE LOS PRODUCTOS DE OHWHITE
Principal Investigator: Gerard Pujadas
Collaborating researchers: Santi Garcia-Vallvé, Aleix Gimeno Vives
Type of project: Contracte de transferència
Amount: 15.000,00€
Start date: 14/01/2025
End date: 31/12/2025
Funding agency: Fundació Eurecat
Title: ESTUDIO IN SILICO PARA OPTIMIZAR LA UTILIZACION DEL PRODUCTO SANIDERMIX
Principal Investigator: Gerard Pujadas
Collaborating researchers: Santi Garcia-Vallvé, Aleix Gimeno Vives
Type of project: Contracte de transferència
Amount: 15.000,00€
Start date: 25/10/2024
End date: 24/10/2025
Funding agency: Fundació Eurecat
Title: DESENVOLUPAMENT I MILLORA DE LA PLATAFORMA BIOINFORMATICA PEPTIDEGO
Principal Investigator: Gerard Pujadas
Collaborating researchers: Santi Garcia-Vallvé, Adrià Cereto-Massagué
Type of project: Contracte de transferència
Import: 4.500,00€
Start date: 04/04/2022
End date: 03/06/2022
Funding agency: Fundació Eurecat
Title: DISEÑO Y DESARROLLO DE UN NOVEDOSO PRODUCTO DESPIGMENTANTE A PARTIR DE INGREDIENTES NATURALES QUE ATACA NUEVAS Y MÚLTIPLES DIANAS
Principal Investigator: Gerard Pujadas
Collaborating researchers: Santi Garcia-Vallvé
Type of project: Contracte de transferència
Amount: 40.000,00€
Start date: 01/01/2021
End date: 31/03/2022
Funding agency: Bella Aurora S.A.
Title: SARS-CoV-2 main protease (M-pro) mutational profiling: An insight into mutation coldspots
Authors: Pol Garcia-Segura, Ariadna Llop-Peiró, Nil Novau-Ferré, Júlia Mestres-Truyol, Bryan Saldivar-Espinoza, Gerard Pujadas, Santiago Garcia-Vallvé
Magazine title: Computers in Biology and Medicine
Year of publication: 2025
Volume, pages: 184:109344
FI: 7.0
Quartile: Q1 Biology
Title: Are protein-ligand docking programs good enough to predict experimental poses of noncovalent ligands bound to the SARS-CoV-2 main protease?
Authors: Ariadna Llop-Peiró, Guillem Macip, Santiago Garcia-Vallvé, Gerard Pujadas
Magazine title: Drug Discov Today
Year of publication: 2024
Volume, pages: 29(10):104137
FI: 6.5
Quartile: Q1 PHARMACOLOGY & PHARMACY
Title: Ligand- and Structure-Based Virtual Screening Identifies New Inhibitors of the Interaction of the SARS-CoV-2 Spike Protein with the ACE2 Host Receptor
Authors: Timoteo Delgado-Maldonado, Alonzo González-González, Adriana Moreno-Rodríguez, Virgilio Bocanegra-García, Ana Verónica Martinez-Vazquez, Erick de Jesús de Luna-Santillana, Gerard Pujadas, Guadalupe Rojas-Verde, Edgar E Lara-Ramírez, Gildardo Rivera
Magazine title: Pharmaceutics
Year of publication: 2024
Volume, pages: 16(5):613
FI: 4.9
Quartile: Q1 PHARMACOLOGY & PHARMACY
Title: Challenges in distinguishing functional proteins from polyproteins in databases: implications for drug discovery
Authors: Ariadna Llop-Peiró, Gerard Pujadas, Santiago Garcia-Vallvé
Magazine title: Briefings in Bioinformatics
Year of publication: 2024
Volume, pages: 25(2):bbae012
FI: 6.8
Quartile: Q1 BIOCHEMICAL RESEARCH METHODS
Title: Identification of N-Acyl Hydrazones as New Non-Zinc-Binding MMP-13 Inhibitors by Structure-Based Virtual Screening Studies and Chemical Optimization
Authors: Doretta Cuffaro, Aleix Gimeno, Bianca Laura Bernardoni, Riccardo Di Leo, Gerard Pujadas, Santiago Garcia-Vallvé, Susanna Nencetti, Armando Rossello, Elisa Nuti
Magazine title: International Journal Of Molecular Sciences
Year of publication: 2023
Volume, pages: 24(13):11098
FI: 5.6
Quartile: Q1 BIOCHEMISTRY & MOLECULAR BIOLOGY
Title: The Mutational Landscape of SARS-CoV-2
Authors: Bryan Saldivar-Espinoza, Pol Garcia-Segura, Nil Novau-Ferré, Guillem Macip, Rubén Martínez, Pere Puigbò, Adrià Cereto-Massagué, Gerard Pujadas, Santiago Garcia-Vallvé
Magazine title: International Journal Of Molecular Sciences
Year of publication: 2023
Volume, pages: 24(10):9072
FI: 5.6
Quartile: Q1 BIOCHEMISTRY & MOLECULAR BIOLOGY
Title: Drug Potency Prediction of SARS-CoV-2 Main Protease Inhibitors Based on a Graph Generative Model
Authors: Sarah Fadlallah , Carme Julià, Santiago García-Vallvé, Gerard Pujadas, Francesc Serratosa
Magazine title: International Journal Of Molecular Sciences
Year of publication: 2023
Volume, pages: 24(10):8779
FI: 5.6
Quartile: Q1 BIOCHEMISTRY & MOLECULAR BIOLOGY
Title: Recent advances in the development of methyltransferase (MTase) inhibitors against (re)emerging arboviruses diseases dengue and Zika
Authors: Delgado-Maldonado T; Moreno-Herrera A; Pujadas G; Vázquez-Jiménez LK; González-González A; Rivera G
Magazine title: European Journal Of Medicinal Chemistry
Year of publication: 2023
Volume, pages: 252 115290-
FI: 7.088
Quartile: Q1 Chemistry, Medicinal
Title: Prediction of Recurrent Mutations in SARS-CoV-2 Using Artificial Neural Networks
Authors: Saldivar-Espinoza, Bryan; Macip, Guillem; Garcia-Segura, Pol; Mestres-Truyol, Julia; Puigbo, Pere; Cereto-Massague, Adria; Pujadas, Gerard; Garcia-Vallve, Santiago
Magazine title: International Journal Of Molecular Sciences
Year of publication: 2022
Volume, pages: 23(23):14683.
FI: 6.208.
Quartile: Q1 Chemistry, Multidisciplinary.
Title: A review of the current landscape of SARS-CoV-2 main protease inhibitors: Have we hit the bullseye yet?
Authors: Macip G; Garcia-segura P; Mestres-truyol J; Saldivar-espinoza B; Pujadas G; Garcia-Vallvé S
Magazine title: International Journal Of Molecular Sciences
Year of publication: 2022
Volume, pages: 23(1):259
FI: 6.208.
Quartile: Q1 Chemistry, Multidisciplinary.
Title: Haste makes waste: A critical review of docking-based virtual screening in drug repurposing for SARS-CoV-2 main protease (M-pro) inhibition
Authors: Macip, Guillem; Garcia-Segura, Pol; Mestres-Truyol, Julia; Saldivar-Espinoza, Bryan; Ojeda-Montes, Maria Jose; Gimeno, Aleix; Cereto-Massague, Adria; Garcia-Vallve, Santiago; Pujadas, Gerard
Magazine title: Medicinal Research Reviews
Year of publication: 2022
Volume, pages: 42(2):744-769
FI: 12.388
Quartile: Q1 Pharmacology & Pharmacy
Title: Identification of Broad-Spectrum MMP Inhibitors by Virtual Screening
Authors: Gimeno, Aleix; Cuffaro, Doretta; Nuti, Elisa; Ojeda-Montes, Maria Jose; Beltran-Debon, Raul; Mulero, Miquel; Rossello, Armando; Pujadas, Gerard; Garcia-Vallvé
Magazine title: Molecules
Year of publication: 2021
Volume, pages: 26(15):4553
FI: 4.927
Quartile: Q2 Chemistry, Multidisciplinary
Title: Anti‐inflammatory and immunomodulatory effects of the grifola frondosa natural compound o‐orsellinaldehyde on lps‐challenged murine primary glial cells. Roles of NF‐κβ and MAPK
Authors: Tomas‐hernandez S; Blanco J; Garcia‐Vallvé S; Pujadas G; Ojeda‐montes MJ; Gimeno A; Arola L; Minghetti L; Beltrán‐debón R; Mulero M
Magazine title: Pharmaceutics
Volume, pages: 13(6):806
FI: 6.525
Quartile: Q1 Pharmacology & Pharmacy
Title: Prediction of Novel Inhibitors of the Main Protease (M-pro) of SARS-CoV-2 through Consensus Docking and Drug Reposition
Authors: Gimeno A; Mestres-Truyol J; Ojeda-Montes MJ; Macip G; Saldivar-Espinoza B; Cereto-Massagué A; Pujadas G; Garcia-Vallvé S
Magazine title: International Journal Of Molecular Sciences
Year of defense: 2020
Volume, pages: 21(11):3793
FI: 5.924
Quartile: Q1 Biochemistry & Molecular Biology
Title: Understanding the variability of the S1′ pocket to improve matrix metalloproteinase inhibitor selectivity profiles
Authors: Gimeno A, Beltrán-Debón R, Mulero M, Pujadas G, Garcia-Vallvé S
Year of publication: 2020
Volume, pages: 25(1):38-57
FI: 7.851
Quartile: Q1 Pharmacology & Pharmacy
Title: DISEÑO Y DESARROLLO DE UN NOVEDOSO PRODUCTO DESPIGMENTANTE A PARTIR DE INGREDIENTES NATURALES QUE ATACA NUEVAS Y MÚLTIPLES DIANAS
Name of doctoral student: TIMOTEO DELGADO MALDONADO
Year of defense: 2025
Title: Application of machine learning methods on SARS-Cov-2: Mortality prediction by using health and nutritional factors and prediction of recurrent mutations
Name of doctoral student: Bryan Percy Saldivar Espinoza
Year of defense: 2024
University: Universitat Rovira i Virgili
Title: Studying the limits of protein-ligand docking to predict new non-covalent inhibitors for the SARSCoV-2 main protease
Name of doctoral student: Guillem Macip Sancho
Year of defense: 2023
University: Universitat Rovira i Virgili
Title: Identification of protein tyrosine phosphatase 1B and matrix metalloproteinase 13 inhibitors by virtual screening for the treatment of obesity and obesity-associated disorders
Year of defense: 2019
University: Universitat Rovira i Virgili
Title: COMPOUNDS FOR USE IN THE TREATMENT OF CANCERS THAT OVEREXPRESS TSPAN1
University: UNIVERSITAT ROVIRA I VIRGILI
Application number: EP23383269.0
Date of application: 11 de diciembre de 2023
Responsible: Jael Lorca Cabrera, Estrella Martínez Segura
Responsible: Laureano Jiménez Esteller
Responsible: Dr. Youcef Azeli
Responsible: Dra. Carolina Serena Perelló
