The study of polycrystalline materials underlays the use of appropriate software. We developed IndexCub, which features routines for background subtraction, whole profile smoothing, and Kα2 radiation removal, location of diffraction peaks positions, indexing for cubic specimens, multi peak separation of individual peaks, and evaluation of full-width at half-maximum and integral breadth values. Microstructure properties are characterized through the use of integral breadth methods (e.g. Williamson–Hall) and Fourier analysis (e.g. Warren–Averbach), and the anisotropy effects are incorporated introducing calculations of contrast factors. In terms of diffraction domain sizes, size distribution, and the lattice microstrain, the analysis of the microstructure the code facilitates the analysis by using theoretical approaches well established and in state-steady level. 

For many applications, the evaluation of microstructure represents an essential subject of study since structural defects can impact on almost all mechanical properties, which in turn quotes for the strength, plasticity, and reactivity of materials. The knowledge of the relationships between the synthesis/production methods, the structural defects, and the physical properties of nano/micro materials is important to understand the specific phenomena occurring at the surface level. The microstructure of polycrystalline materials (e.g., powders or sputtered thin films) can be investigated by XLPA methods.

Journal of Physics and Chemistry of Solids 2017, 110, 36

Our laboratory is equipped with a dedicated high-performance computing (HPC) cluster optimized for computational modeling, cheminformatics, and machine learning applications. The cluster features:

• 96 CPU cores

• 768 GB RAM

• 58144 GPU cores

• 2 storage nodes with a total capacity of 15 TB

• Multiple user workstations for data analysis and visualization

Despite the current advances in the understanding of interactions of nanomaterials with different cell lines or more complex systems like 3D primary cultures and in vivo models, it remains a key challenge to extrapolate the obtained results with precise molecular mechanisms and grasp the global effects that can be caused by using different types of NMS. On one hand, the study of how NMS (pristine or functionalized) can modulate cellular responses when interacting with biomolecules can provide insights into the biological processes at the molecular level. On the other hand, the non-covalent functionalisation of NMS, such as 0D, 1D, 2D and 3D structures, with various biomolecules would promote experimentalists to desing devices with applications in biosensing. 

ACS Omega 2020, 5, 561 

Our biophysical approach focuses on investigating ligand-receptor interactions in the context of metabolic diseases and obesity. We perform docking studies and molecular dynamics (MD) simulations with various drugs to identify novel potential ligands. A key example is the cannabinoid system, which plays a crucial role in regulating metabolic processes, appetite, and energy homeostasis. The modulation of CB1 receptor activity is critical for maintaining metabolic balance, and previous studies suggest that CB1 antagonism could be an effective therapeutic strategy for obesity and related metabolic disorders. Therefore, CB1 is a promising target for drug discovery, including the exploration of natural compounds with potential therapeutic effects.

Biophys. Chem. 2025, 318, 107385

Research and investigation into the ligand-receptor interactions focused in obesity is also addressed using machine learning approaches. In order to enhance our predictive studies, we implemented receptor-tailored supervised ML models that allow us to filter out databases such as COCONUT (a natural compound database) from which we can find potential drug candidates. These models are developed through powerful python libraries, such as sci-kit learn. Our training and testing data are obtained from the NIH created PubChem database. To the date, we are applying these models to the peroxisome-proliferator gamma receptor, as well as the cannabinoid receptor 1.

Under review 

The preparation of NMS is based on bottom-up (e.g., tradition liquid-phase, vapour-phase, solid-pha, sol-gel and hidrothermal synthesis, vapour deposition and sputtering, etcetera) approaches, in which driving mechanisms for structural arrangements are the physical and chemical forces operative at the nanoscale. The exploration of facile and more general strategies for fabricating NMS with particular properties is continuously reviewed. Chemical composition and physical structure characterization is carried out using the following techniques of characterization:

• ATR coupled Fourier-transform IR spectrometry

• Raman spectroscopy (532 nm and 785 nm)

• UV-vis spectroscopy

• X-ray photoelectron spectroscopy

• Scanning electron microscopy (SE, BSE)

• Atomic force microscopy (tapping and contact)

• X-ray powder diffraction (Cu-Ka)

• N2 adsorption-desorption

Materials Chemistry and Physics, 2021, 260, 124127

Although several applications for NMS have been proposed to biomedical applications and devices, toxicological inquiries about NMS are still an insistent question with controversial replies. Aiming to use only lab-prepared NMS (i.e., non-commercial), this research line contributes to the investigation of the possible toxic effects of NMS in living cells. Qualitative analyses of the viability, cellular uptake, and internalization of NMS can be associated with the surface chemistry, appearance, and crystallinity degree of these particles, as defined by the presence of defects, functionalities, crystalline domains, and the size and shape of particles. 

*A collaborative project with TEC-Salud.

Material Science and Engineering C. 2017, 73, 633 

Functionalized nanoparticles can be ideal contrast agents for hybrid imaging techniques such as single-photon emission computed tomography (SPECT) with computed tomography (CT). SPECT/CT mapping has demonstrated a high potential to improve preoperative sentinel lymph node (SLN) localization and the reduction of false negatives. Radiolabeled gold nanoparticles (AuNPs) have been explored with SPECT imaging due to its high sensitivity, unlimited tissue penetration, and clinic translational capability. Functionalized nanoparticles are relevant in sentinel lymph node (SLN) imaging and targeting not only because these particles can be synthesized at well-defined sizes, but also because different radionuclides can be attached to their surface. Multifunctional systems of 99mTc-labeled AuNPs conjugated to proteins were prepared to evaluate a potential radiopharmaceutical forSLN detection in a rat mode. 

*A collaborative project with INCan and UNAM.

Molecules 2020, 25, 1982 

Nanomaterials can support tumor-targeting modules, molecular linkers, cancer-specific biomarkers, and cytotoxic drug warheads, all of them attached to their surfaces. In such a way, nanomaterials can assist in avoiding undesirable side effects by enhancing an efficient delivery. Carbon nanotubes (CNTs) have been envisioned as drug delivery systems to take advantage of this fundamental task. In this project, we develop of a serie of nanovector prepared with CNTs chemically functionalized with hyaluronic acid (HA) and loaded with carboplatin (CPT). The nanovector, CNTs–HA–CPT was used as a treatment against HeLa and MDA–MB-231 human tumor cell lines showing a specific antitumor effect in vitro.

* A collaborative project with UANL.

Materials, 2021, 14, 3622 

Our research group collaborates with other research teams (Prof. Dr. Gerardo García-Rivas), bridging basic and translational research. In a recent study, we were part of a multidisciplinary effort that employed a pipeline of techniques, ranging from in silico to in vivo analyses, to investigate the therapeutic effects of cannabidiol (CBD) on cardiac function in heart failure (HF).

We conducted docking studies and molecular dynamics (MD) simulations with common drugs and CBD to assess its therapeutic potential. A key focus was peroxisome proliferator-activated receptor gamma (PPAR-γ), which plays a crucial role in gene expression regulation and adipocyte differentiation. Our findings indicate that CBD and rosiglitazone (RGZ) bind to the same orthosteric site, stabilizing PPAR-γ. MD simulations further revealed that both ligands were well-positioned within the receptor’s hydrophobic pocket, exhibiting comparable binding energies, reinforcing their potential role in PPAR-γ modulation.

* A collaborative project with UME-IOR.

JACC: Basic to Translational Science, 2025, 10, 800