Martínez Ríos, Félix Orlando
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Martínez Ríos, Félix Orlando
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Martínez Ríos, Félix Orlando
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fmartin
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ORCID
Scopus Author ID
24339038500
Researcher ID
N-7502-2018

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Now showing 1 - 10 of 34
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A hybrid simulated annealing and threshold accepting for satisfiability problems using dynamically cooling schemes

2007 , Martínez Ríos, Félix Orlando , Frausto-Solís, Juan

For Satisfiability (SAT) Problem there is not a deterministic algorithm able to solve it in a polynomial time. Simulated Annealing (SA) and similar algorithms like Threshold Accepting (TA) are able to find very good solutions of SAT instances only if their control parameters are correctly tuned. Classical TA usually uses the same Markov chain length for each temperature cycle but they spend a lot of time. In this paper a method based on the neighborhood structure to get the Markov chain length in a dynamical way for each temperature cycle is proposed. Three cooling schemes are also presented in the paper. The experimentation presented in the paper shows that the proposed method is more efficient than the classical one.

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Theoretical study of the hydrolysis mechanism of β-lactam antibiotics catalysed by a Zn(II) dinuclear biomimetic organometallic complex

2024 , Zurita, Juan E. , Mora, José R. , Martínez Ríos, Félix Orlando , Barigye, Stephen J. , Espinoza-Montero, Patricio J.

The degradation and metabolism of antibiotics have attracted the scientific community's attention due to the environmental problems caused by the inappropriate use and disposal of these drugs. Therefore, it is crucial to understand the reaction mechanism involved in the degradation of these compounds. We studied the hydrolysis of nitrocefin and benzylpenicillin, two β-lactam ring antibiotics, mediated by an enzymatic mimetic Zn organometallic compound, using DFT methods. The electronic effects of functional groups adjacent to the β-lactam ring were analysed and good agreement between experimental and theoretical results was found. The reaction involves the nucleophilic attack of the bridging hydroxide group on the Zn atoms towards the β-lactam ring. A stepwise mechanism was found to agree with the experimental results. Chemical hardness profiles were affected by the solvent and reaction synchronicity. Geometric rearrangements dominated the activation barrier, and both antibiotics exhibited late transition states. © Taylor and Francis Group.

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Biophysical Analysis of Potential Inhibitors of SARS-CoV-2 Cell Recognition and Their Effect on Viral Dynamics in Different Cell Types: A Computational Prediction from In Vitro Experimental Data

2024 , González-Paz, Lenin , Lossada, Carla , Hurtado-León, María Laura , Vera-Villalobos, Joan , L. Paz, José , Marrero-Ponce, Yovani , Martínez Ríos, Félix Orlando , Alvarado, Ysaías. J.

Recent reports have suggested that the susceptibility of cells to SARS-CoV-2 infection can be influenced by various proteins that potentially act as receptors for the virus. To investigate this further, we conducted simulations of viral dynamics using different cellular systems (Vero E6, HeLa, HEK293, and CaLu3) in the presence and absence of drugs (anthelmintic, ARBs, anticoagulant, serine protease inhibitor, antimalarials, and NSAID) that have been shown to impact cellular recognition by the spike protein based on experimental data. Our simulations revealed that the susceptibility of the simulated cell systems to SARS-CoV-2 infection was similar across all tested systems. Notably, CaLu3 cells exhibited the highest susceptibility to SARS-CoV-2 infection, potentially due to the presence of receptors other than ACE2, which may account for a significant portion of the observed susceptibility. Throughout the study, all tested compounds showed thermodynamically favorable and stable binding to the spike protein. Among the tested compounds, the anticoagulant nafamostat demonstrated the most favorable characteristics in terms of thermodynamics, kinetics, theoretical antiviral activity, and potential safety (toxicity) in relation to SARS-CoV-2 spike protein-mediated infections in the tested cell lines. This study provides mathematical and bioinformatic models that can aid in the identification of optimal cell lines for compound evaluation and detection, particularly in studies focused on repurposed drugs and their mechanisms of action. It is important to note that these observations should be experimentally validated, and this research is expected to inspire future quantitative experiments. ©American Chemical Society

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A Novel Network Science and Similarity-Searching-Based Approach for Discovering Potential Tumor-Homing Peptides from Antimicrobials

2022 , Romero, Maylin , Marrero-Ponce, Yovani , Rodríguez, Hortensia , Agüero-Chapin, Guillermin , Antunes, Agostinho , Aguilera-Mendoza, Longendri , Martínez Ríos, Félix Orlando

Peptide-based drugs are promising anticancer candidates due to their biocompatibility and low toxicity. In particular, tumor-homing peptides (THPs) have the ability to bind specifically to cancer cell receptors and tumor vasculature. Despite their potential to develop antitumor drugs, there are few available prediction tools to assist the discovery of new THPs. Two webservers based on machine learning models are currently active, the TumorHPD and the THPep, and more recently the SCMTHP. Herein, a novel method based on network science and similarity searching implemented in the starPep toolbox is presented for THP discovery. The approach leverages from exploring the structural space of THPs with Chemical Space Networks (CSNs) and from applying centrality measures to identify the most relevant and non-redundant THP sequences within the CSN. Such THPs were considered as queries (Qs) for multi-query similarity searches that apply a group fusion (MAX-SIM rule) model. The resulting multi-query similarity searching models (SSMs) were validated with three benchmarking datasets of THPs/non-THPs. The predictions achieved accuracies that ranged from 92.64 to 99.18% and Matthews Correlation Coefficients between 0.894–0.98, outperforming state-of-the-art predictors. The best model was applied to repurpose AMPs from the starPep database as THPs, which were subsequently optimized for the TH activity. Finally, 54 promising THP leads were discovered, and their sequences were analyzed to encounter novel motifs. These results demonstrate the potential of CSNs and multi-query similarity searching for the rapid and accurate identification of THPs.

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A first-year design experience based on SAE Aero Design contest to support ABET learning outcomes and engineering vocation in freshmen student

2017 , Martínez Ríos, Félix Orlando

The a-k outcomes established by Accreditation Board for Engineering and Technology (ABET) for Engineering students in their self-assessment framework, should be reflected in the different subjects that taught to the students of the first two years of the various engineering programs. On the other hand, in those first semesters, the vocation of the students about the different Engineering is not very well defined. This experiment shows a proposal that links the results of ABET with an international student competition such as Society of Automotive Engineers (SAE) Aero Design, to reinforce and guide the new students in their future choice of specialization in the School of Engineering. We also show the relationship between the challenges and problems in the SAE Aero Design competition for new students and ABET's a-k outcomes. We show the results obtained with nineteen students over three years. It is important to mention that none of the students involved in this experiment comes from Aeronautical Engineering (or similar to it).

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New metrics to modify BGP routes based on SDN

2019 , Elguea, Lorenzo M. , Martínez Ríos, Félix Orlando

Through Software Defined Network, routes obtained through Border Gateway Protocol can be modified to improve latency or select a shorter path. With the same tool that perform the above actions, you can modify routes, for example, to avoid autonomous systems in certain countries or some other policy that may help, for example, security. © 2019, Springer Science+Business Media, LLC, part of Springer Nature.

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A new heuristic algorithm to solve Circle Packing problem inspired by nanoscale electromagnetic fields and gravitational effects

2018 , Martínez Ríos, Félix Orlando , Marmolejo Saucedo, José Antonio , Murillo-Suarez, Alfonso

In this paper, we present a new algorithm for the fast and efficient solution of the Packing problem in two dimensions. The packing problem consists in finding the best arrangement of objects (many geometrical forms) in a specific space called container.This new algorithm is inspired by the observations of nanometric scale electromagnetic fields. We use the electromagnetic theory of the electric field to calculate the best position to place a circular object in a configuration of other circular objects previously packing. Also, in this new algorithm we simulate two processes called »gravity» and »shaken» that compact the distribution of the objects placed in the container and allow to minimize the unoccupied space. © 2018 IEEE.

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Complex Networks Analyses of Antibiofilm Peptides: An Emerging Tool for Next-Generation Antimicrobials’ Discovery

2023 , Agüero-Chapin, Guillermin , Antunes, Agostinho , Mora, José R. , Pérez, Noel , Contreras-Torres, Ernesto , Valdes-Martini, José R. , Martínez Ríos, Félix Orlando , Zambrano, Cesar H. , Marrero-Ponce, Yovani

Microbial biofilms cause several environmental and industrial issues, even affecting human health. Although they have long represented a threat due to their resistance to antibiotics, there are currently no approved antibiofilm agents for clinical treatments. The multi-functionality of antimicrobial peptides (AMPs), including their antibiofilm activity and their potential to target multiple microbes, has motivated the synthesis of AMPs and their relatives for developing antibiofilm agents for clinical purposes. Antibiofilm peptides (ABFPs) have been organized in databases that have allowed the building of prediction tools which have assisted in the discovery/design of new antibiofilm agents. However, the complex network approach has not yet been explored as an assistant tool for this aim. Herein, a kind of similarity network called the half-space proximal network (HSPN) is applied to represent/analyze the chemical space of ABFPs, aiming to identify privileged scaffolds for the development of next-generation antimicrobials that are able to target both planktonic and biofilm microbial forms. Such analyses also considered the metadata associated with the ABFPs, such as origin, other activities, targets, etc., in which the relationships were projected by multilayer networks called metadata networks (METNs). From the complex networks’ mining, a reduced but informative set of 66 ABFPs was extracted, representing the original antibiofilm space. This subset contained the most central to atypical ABFPs, some of them having the desired properties for developing next-generation antimicrobials. Therefore, this subset is advisable for assisting the search for/design of both new antibiofilms and antimicrobial agents. The provided ABFP motifs list, discovered within the HSPN communities, is also useful for the same purpose. © 2023 by the authors.

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A New method to optimize BGP routes using SDN and reducing latency

2018 , Elguea, Lorenzo M. , Martínez Ríos, Félix Orlando

Latency on Internet mainly depends on the distance that packets travel in WAN networks1. This latency can be reduced if the hops between autonomous systems are reduced. This is the main function of the BGP protocol that is used by default in all the ISPs, but the lack of announcement of some network segments causes some routes to increase. This paper proposes a simple method to detect the routes that can be optimized and also a method using SDN to correct them. The first step is to determine which routes can be optimized, that is, those that are sent to a neighbor when they travel the greater distance, although this can not be determined by the router since it does not analyze all the routes that BGP receives in context. The second step is to add the new routes to the router, also by BGP, so that the router uses them. © 2018 The Authors. Published by Elsevier Ltd.

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Distributed and multicore QuBiLS‐MIDAS software v2.0: Computing chiral, fuzzy, weighted and truncated geometrical molecular descriptors based on tensor algebra

2020 , García‐Jacas, César R. , Marrero‐Ponce, Yovani , Vivas‐Reyes, Ricardo , Suárez-Lezcano, José , Martínez Ríos, Félix Orlando , Terán, Julio E. , Aguilera‐Mendoza, Longendri

Advances to the distributed, multi-core and fully cross-platform QuBiLS-MIDAS software v2.0 (http://tomocomd.com/qubils-midas) are reported in this article since the v1.0 release. The QuBiLS-MIDAS software is the only one that computes atom-pair and alignment-free geometrical MDs (3D-MDs) from several distance metrics other than the Euclidean distance, as well as alignment-free 3D-MDs that codify structural information regarding the relations among three and four atoms of a molecule. The most recent features added to the QuBiLS-MIDAS software v2.0 are related (a) to the calculation of atomic weightings from indices based on the vertex-degree invariant (e.g., Alikhanidi index); (b) to consider central chirality during the molecular encoding; (c) to use measures based on clustering methods and statistical functions to codify structural information among more than two atoms; (d) to the use of a novel method based on fuzzy membership functions to spherically truncate inter-atomic relations; and (e) to the use of weighted and fuzzy aggregation operators to compute global 3D-MDs according to the importance and/or interrelation of the atoms of a molecule during the molecular encoding. Moreover, a novel module to compute QuBiLS-MIDAS 3D-MDs from their headings was also developed. This module can be used either by the graphical user interface or by means of the software library. By using the library, both the predictive models built with the QuBiLS-MIDAS 3D-MDs and the QuBiLS-MIDAS 3D-MDs calculation can be embedded in other tools. A set of predefined QuBiLS-MIDAS 3D-MDs with high information content and low redundancy on a set comprised of 20,469 compounds is also provided to be employed in further cheminformatics tasks. This set of predefined 3D-MDs evidenced better performance than all the universe of Dragon (v5.5) and PaDEL 0D-to-3D MDs in variability studies, whereas a linear independence study proved that these QuBiLS-MIDAS 3D-MDs codify chemical information orthogonal to the Dragon 0D-to-3D MDs. This set of predefined 3D-MDs would be periodically updated as long as new results be achieved. In general, this report highlights our continued efforts to provide a better tool for a most suitable characterization of compounds, and in this way, to contribute to obtaining better outcomes in future applications.

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