Melissa Alegría‐Arcos

Universidad Nacional de Colombia — Colombia

Computer Science · Physical Sciences

11h-index312citations23works4.82yr avg
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Research Topics

Computational Drug Discovery Methods(6), Ion Channels and Receptors(3), Neurobiology and Insect Physiology Research(2), Aquaculture disease management and microbiota(2), Surfactants and Colloidal Systems(2)

Publications23 total

Comparative Data Analysis of Virtual Screening Methodologies for Predicting Urease Inhibitory Activity
ACS Omega·2025Open Access
Integrative Computational Approaches for TRPV1 Ion Channel Inhibitor Discovery: An Integrated Machine Learning, Drug Repurposing and Molecular Simulation Approach
Journal of Chemical Information and Modeling·2025
From Proteome to Potential Drugs: Integration of Subtractive Proteomics and Ensemble Docking for Drug Repurposing against Pseudomonas aeruginosa RND Superfamily Proteins
International Journal of Molecular Sciences·2024· 6 citedOpen Access
Prophages carrying <scp>Zot</scp> toxins on different <i>Vibrio</i> genomes: A comprehensive assessment using multilayer networks
Environmental Microbiology·2024· 1 citedOpen Access
Unveiling Novel Urease Inhibitors for Helicobacter pylori: A Multi-Methodological Approach from Virtual Screening and ADME to Molecular Dynamics Simulations
International Journal of Molecular Sciences·2024· 9 citedOpen Access
A journey from molecule to physiology and in silico tools for drug discovery targeting the transient receptor potential vanilloid type 1 (TRPV1) channel
Frontiers in Pharmacology·2024· 13 citedOpen Access
Calcium-Alginate-Chitosan Nanoparticle as a Potential Solution for Pesticide Removal, a Computational Approach
Polymers·2023· 11 citedOpen Access
An experimental and theoretical exploration of the impact of co-solvent on the micellization behaviour of ionic surfactants
Chemical Physics·2023· 2 cited
Open protocols for docking and MD-based scoring of peptide substrates
Artificial Intelligence in the Life Sciences·2022· 5 citedOpen Access
Network pharmacology reveals multitarget mechanism of action of drugs to be repurposed for COVID-19
Frontiers in Pharmacology·2022· 19 citedOpen Access
Unnexins: Homologs of innexin proteins in <i>Trypanosomatidae</i> parasites
Journal of Cellular Physiology·2021· 6 cited
PSC-db: A Structured and Searchable 3D-Database for Plant Secondary Compounds
Molecules·2021· 23 citedOpen Access
Application of ensemble pharmacophore-based virtual screening to the discovery of novel antimitotic tubulin inhibitors
Computational and Structural Biotechnology Journal·2021· 24 citedOpen Access
Analysis of the Zonula occludens Toxin Found in the Genome of the Chilean Non-toxigenic Vibrio parahaemolyticus Strain PMC53.7
Frontiers in Cellular and Infection Microbiology·2020· 25 citedOpen Access
A physicochemical and conformational study of co-solvent effect on the molecular interactions between similarly charged protein surfactant (BSA-SDBS) system
The Journal of Chemical Thermodynamics·2019· 47 cited
IDH1 and IDH2 mutants identified in cancer lose inhibition by isocitrate because of a change in their binding sites
2018· 2 citedOpen Access
Experimental and theoretical structural/spectroscopical correlation of enterobactin and catecholamide
Data in Brief·2018· 2 citedOpen Access
IR and NMR spectroscopic correlation of enterobactin by DFT
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy·2018· 12 citedOpen Access
Molecular Elements for Temperature Detection in TRPM8 Channel
Biophysical Journal·2018Open Access
In Silico Characterization of Double Knot Toxin Binding to TRPV1 Channel
Biophysical Journal·2016Open Access
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Frequent Co-authors

Fernando D. González‐Nilo(7), Daniel Bustos(6), Reynier Suardíaz(5), Osvaldo Yáñez(4), David Ramírez(4), Gabriela Urra(4), Erix W. Hernández‐Rodríguez(4), Elizabeth Valdés-Muñoz(4), Daniel E. Almonacid(3), Carlos Peña-Varas(3), Natalia Morales(3), Jonathan M. Palma(3), Sofía E. Ríos-Rozas(3), Vivek Sharma(2), Ashish Kumar(2), Ramesh Chand Thakur(2), Plinio Cantero-López(2), Roberto Bastías(2), Katherine García(2), Rodrigo Ochoa(2)