Juan M. Ruso

University of Santiago de Compostela | USC · Department of Applied Physics

This study presents a novel method for comprehending the rheological behavior of biomaterials utilized in bone regeneration. The focus is on gelatin, alginate, and hydroxyapatite nanoparticle composites to enhance their mechanical properties and osteoconductive potential. Traditional rheological models are insufficient for accurately characterizing...

Among external stimuli ‑ responsive therapy approaches, those using near infrared (NIR) light irradiation have attracted significant attention to treat bone-related diseases and bone tissue regeneration. Therefore, the development of...

Following the secular idea of ″restitutio ad integrum″, regeneration is the pursued option to restore bones lost after a disease; accordingly, complementing antibiotic and regeneration capacity to bone grafts represents a great scientific success. This study is a framework proposal for understanding the antimicrobial effect of biocompatible nano-hy...

Among the several possible uses of nanoparticulated systems in biomedicine, their potential as theragnostic agents has received significant interest in recent times. In this work, we have taken advantage of the medical applications of Gadolinium as a contrast agent with the versatility and huge array of possibilities that microfluidics can help to...

Effective and reliable prediction of allosteric molecular interactions involved in protein-ligand systems are essential to understand pharmacological modulation and toxicology processes that are driven by multiple factors covering from the atomistic to cellular level. Even though the interactions taking place within a defined biophysical environmen...

In this study we present an in-depth and detailed analysis of the binding process between two antibiotics (cloxacillin and dicloxacillin) and a blood serum protein (lysozyme). Our objectives have been several: to determine, at the atomic level, the structural and conformational changes that take place in both molecular structures once the complex i...

The rise in the use of biomaterials in bone regeneration in the last decade has exponentially multiplied the number of publications, methods, and approaches to improve and optimize their functionalities and applications. In particular, biomimetic strategies based on the self-assembly of molecules to design, create and characterize nanostructured ma...

Aims Herein, molecular docking approaches and DFT ab initio simulations were combined for the first time, to study the key interactions of cyclodextrins (CDs: α-CD, β-CD, and γ-CD) family with potential pharmacological relevance and the multidrug resistance P-gp protein toward efficient drug-delivery applications Background The treatment of neurol...

Gold nanoparticles (GNPs) are an attractive nanomaterial for potential applications in therapy and diagnostics due to their capability to direct toward specific sites in the organism. However, when exposed to plasma, GNPs can interact with different biomolecules that form a dynamic nano-bio interface called a "protein corona" (PC). Remarkably, the...

In this work we present a computational analysis together with experimental studies, focusing on the interaction between a benzothiazole (BTS) and lysozyme. Results obtained from isothermal titration calorimetry, UV-vis, and fluorescence were contrasted and complemented with molecular docking and machine learning techniques. The free energy values...

Finding a bioactive hybrid material with the potential for a controlled drug release has been one of the major targets of tissue engineering in the recent years. In this line, the present work describes a new approach for producing singular hydrogel microparticles (HMPs) with different morphologies and compositions by combining experimental and com...

The development of new materials based on hydroxyapatite has undergone a great evolution in recent decades due to technological advances and development of computational techniques. The focus of this review is the various attempts to improve new hydroxyapatite-based materials. First, we comment on the most used processing routes, highlighting their...

Due to an oversight of the publisher, Page no 2310 was missing in the published paper and page no 2311 repeated twice in the article entitled “Computational Modeling of Environmental Co-exposure on Oil-Derived Hydrocarbon Overload by Using Substrate-Specific Transport Protein (TodX) with Graphene Nanostructures, 2020, 20(25), 2308-2325 [1]. The pag...

The tau protein is considered an important qualitative and quantitative biomarker for Alzheimer’s disease in its asymptomatic phase. In 2011, biomarkers were suggested by the National Institute on Aging-Azheimer’s Association as a new criterion for the early diagnosis of Alzheimer’s disease. Thus, highlighting the non-existence of theoretical resea...

Our novel strategy for the rational design of immobilized derivatives (RDID) is directed to predict the behavior of the protein immobilized derivative before its synthesis, by the usage of mathematic algorithms and bioinformatics tools. However, this approach needs to be validated for each target enzyme. The objective of this work was to validate t...

Immobilization of penicillin G acylase (PGA) on carriers is an effective strategy for running away from the drawbacks of free PGA. In this work, modified TiO2 was employed as a carrier for the immobilization of PGA. Firstly, TiO2 was used as a nucleus and modified by two different approaches, one-step modification and two-step modification, to cons...

In this work, one of the most prevalent polypharmacology drug-drug interaction events that occurs between two widely used beta-blocker drugs-i.e., acebutolol and propranolol-with the most abundant blood plasma fibrinogen protein was evaluated. Towards that end, molecular docking and Density Functional Theory (DFT) calculations were used as compleme...

Herein, we present an integrated computational and experimental study to tackle the interactions between recognized β-lactam antibiotics (cloxacillin and dicloxacillin) with the fibrinogen blood plasma protein. For this purpose, molecular docking simulation with elastic network based on collective low-frequency normal modes and perturbation respons...

Herein, we present a combination of experimental and computational study on the mitochondrial F0F1-ATPase nanotoxicity inhibition induced by single-walled carbon nanotubes (SWCNT-pristine, SWCNT-COOH). To this end, the in vitro inhibition responses in submitochondrial particles (SMP) as F0F1-ATPase enzyme were strongly dependent on the concentratio...

Herein, we present a combination of experimental and computational study on the mitochondrial F0F1-ATPase nanotoxicity inhibition induced by single-walled carbon nanotubes (SWCNT-pristine, SWCNT-COOH). To this end, the in vitro inhibition responses in submitochondrial particles (SMP) as F0F1-ATPase enzyme were strongly dependent on the concentratio...

Water solution polymerization was adopted to prepare perrhenate ion imprinted polymers in this work, and preparation conditions, such as molar ratio of acrylic acid, N,N - methylene double acrylamide, hydrogen peroxide and ascorbic acid to N-vinyl pyrrolidone, polymerization time and temperature on adsorption separation property were investigated a...

Hydrogels exhibit excellent properties that enable them as nanostructured scaffolds for soft tissue engineering. However, single-component hydrogels have significant limitations due to the low versatility of the single component. To achieve this goal, we have designed and characterized different multi-component hydrogels composed of gelatin, algina...

Three-dimensional conformational crystallographic binding-modes are of paramount importance to understand the docking mechanism of protein-ligand interactions and to identify potential “leading drugs” conformers towards rational drugs-design. Herein, we present an integrated computational-experimental study tackling the problem of multiple binding...

Protein aggregation plays important roles in life science as, for instance, those associated to neurodegenerative diseases. Although extensive efforts have been done to elucidate all the possible variables related to the aggregation process, much has yet to be done to unveil the main pathways governing protein assembling. In the current work, we in...

Background and aim Membranes for guided bone regeneration should have a mechanical structure and a chemical composition suitable for mimicking biological structures. In this work, we pursue the development of periosteum-inspired bilayer membranes obtained by crosslinking alginate with different amounts of nanohydroxyapatite. Experiments Alginate-n...

The control of Mg2+ incorporation into HA nanorods gave rise to a tailored crystallinity degree, cell parameters, morphology, surface hydration and solubility2 . Herein, we have developed mechanically robust scaffolds, exhibiting a highly interconnected fiber mesh structure, by optimizing the distribution of HA nano-rods within hydrogels composed b...

In this work, Fe3O4 particles were first prepared by a reversed microemulsion method, and then the prepared nanoparticles were modified with 3-(trimethoxysilyl) propyl methacrylate (KH-570), a silane coupling agent, to enhance the dispersibility and biocompatibility of Fe3O4 particles. To get the graft ratio quantitatively, and further achieve the...

Immobilized penicillin G acylase (PGA) as an important industrial catalyst can catalyze penicillin G potassium (PG) to 6‐aminopenicillanic acid (6‐APA). 6‐APA is an important intermediate for semisynthetic penicillin drugs, which occupies a huge market space in the anti‐inflammatory field; as a result, immobilized PGA occupies a huge market space i...

We describe the assembly of layer-by-layer (LbL) ultrathin films containing bioactive hydroxyapatite (HAp) rod-shaped nanoparticles with mineralizing capacity. Monodisperse 96 nm long and 9 nm wide HAp nanorods with a surface charge of –14 mV were produced with a microfluidic system. The negatively charged HAp nanorods were assembled with the polyc...

Nowadays, the repair of large-size bone defects represents a huge medical challenge. A line of attack is the construction of advanced biomaterials having multifunctional properties. In this work, we show the creation of biocompatible MoOx-hydroxyapatite nanoparticles (nano-HA/MoOx) that simultaneously exhibit self-activated fluorescence and antibio...

The use of high doses of antibacterial and anti-inflammatory drugs for patients with bone diseases, associated to implants or bone filling, can develop adverse effects; and consequently, it promotes to think new strategies to avoid this problem. In this work, it has been described the adsorption/release (or desorption) behavior of two drugs, ciprof...

We present a computational analysis coupled with experimental studies, focusing on the binding-interaction between beta-adrenoreceptor blocking agents (acebutolol and propranolol) with fibrinogen protein (E-region). Herein, computational modeling on structural validation and flexibility properties of fibrinogen E-region showed that the E-region int...

Surface molecularly imprinted polymer of solanesol (SA-SMIP) was prepared by reversed phase suspension polymerization using modified titanium dioxide (TiO 2 ) as carrier, and operation conditions were investigated and optimized. Structures of modified TiO 2 and SA-SMIP obtained at optimal conditions were characterized by Fourier transform infrared...

In this work, flavonoids in Polygonum cuspidatum Sieb. et Zucc. were extracted by ultrasound-assisted methodology and determined by ultraviolet-visible spectrophotometry. After that, extraction conditions were optimized by the single fact investigation, the central composite design, and response surface methodology (RSM) in turn. The results showed...

Bioceramic nanoparticles have many potential applications within the biomedical device industry. However, these applications demand a precise control of their sizes, shapes and morphology which play a main role in most properties. In this work, we report a new route for the synthesis of hydroxyapatite nanoparticles using a microfluidic device. The...

This work mainly studied the separation performance of quercetin molecularly imprinted polymer (Qu-MIP) on quercetin (Qu) in the presence of other flavonoids which possessed similar structures partially at least under different variable conditions. Results documented that Qu-MIP exhibited a special selectivity to Qu in all conditions, and the speci...

Bones are complex nanocomposites composed mainly by hydroxyapatite nanocrystals. Different factors characterize its morphology: composition, length, orientation, roughness. To increase our understanding of the tissue morphology at this fundamental lever of organization, a new method based on the straight skelonization of the images obtained by elec...

In this work, the relationships between catalytic performances of penicillin G acylase (PGA) and the molar ratio of carrier, thermo‐sensitive tri‐block polymer, poly (N,N‐diethylacrylamide‐b‐ β‐hydroxyethyl methacrylate‐b‐glycidyl methacrylate) (PDEA‐b‐PHEMA‐b‐PGMA) were studied firstly, and result documented the optimal molar ratio was nDEA:nHEMA:...

Biomacromolecules structures and their interaction between different systems have been extensively studied in the last years, nevertheless in the medicines context it has not been studied deeply. For this reason, the interest to investigate the behavior of different biomacromolecules such us proteins, organelles, phospholipids, etc. with soft mater...

Tissue engineering provides solutions that require medicine to restore damaged tissues or even complete organs. This discipline combines biologically active scaffolds, cells and molecules; being the addition of nanoparticles into the scaffolds one of the techniques that is attracting more interest these days. In this work, Hydroxyapatite nanorods (...

In the present work, we report on the obtention of peptide functionalized magneto-plasmonic nanoparticles synthesized in a simple microfluidic platform. Superparamagnetic nanoparticles and gold nanorods were selected for this study. Magnetic nanoparticles were functionalized with the peptide D1, which can bind selectively to toxic aggregates of the...

Proceedings of MOL2NET International Conference on Multidisciplinary Sciences (2nd edition), 2016. Year-Round conferences series hosted by MDPI Sciforum, Basel, Switzerland with > 10 associated in person workshops in USA, Spain, China, Chile, Brazil, etc. Some of the workshops are SRI-08 St Thomas University (STU)- Miami Dade College (MDC), Miami,...

Herein, the authors review the self-regulation system secured by well-designed hybrid materials, composites, and complex system. As a broad concept, the self-regulated material/system has been defined in a wide research field and proven to be of great interest for use in a biomedical system, mechanical system, physical system, as the fact of someth...

Bioceramic nanoparticles exhibit excellent features that enable them to function as ideal material for hard tissue engineering. However, to fully understand its behavior, it is of crucial importance to study the interactions between them and the proteins present on the human body fluids. To achieve this goal, we have studied the interaction between...

In this work, we reported for the first time, an easy and cheap route of the synthesis of three polymerizable surfactants with a hydrotrope counterion the anilinium: dodecylsulfate (DSA), tetradecylsulfate (TSA), and hexadecylsulfate (HSA). This approach was based on a hydrolysis reaction of the sodium: dodecylsulfate (SDS), tetradecylsulfate (STS)...

In this work, the linear viscoelastic properties of the sodium dodecylsulfate/aniline hydrochloride/water system were examined in detail as a function of aniline hydrochloride (AHC) to sodium dodecyl sulfate (SDS) molar ratio (R = [AHC]/[SDS]), SDS concentration and temperature. SDS aqueous solutions undergo a structural transition from sphere to r...

In the context of using magnetic nanoparticles for heat-mediated applications, the need of an accurate knowledge of the local (at nanoparticle level) heat generation in addition to the usually studied global counterpart has been recently highlighted. Such need requires accurate knowledge of the links among intrinsic particle properties, system char...

Ionic substitution can affect essential physicochemical properties leading to a specific biological behavior upon implantation. Therefore it has been proposed as a tool to increase the biological efficiency of calcium phosphate based materials. In the following study we have evaluated the contribution of an important cation in nature, Mg2+, into th...

The aim of this work was to determine the detailed phase behavior of the sodium dodecyl sulfate/aniline hydrochloride/water system as a function of concentration of sodium dodecyl sulfate (SDS), aniline hydrochloride (AHC) to sodium dodecyl sulfate molar ratio (R = [AHC]/[SDS]) and temperature. Phase behavior information was obtained via polarizing...

The bioactivity of an implant is displayed on its ability to induce heterogeneous nucleation of biogenic apatite onto its surface upon immersion in body fluids; forming, through this layer, a stable bond with the host tissue. The present article evaluates the bioactivity of different nanostructured substrates based on synthetic hydroxyapatite (HA)...

CONFERENCE SERIES CALL FOR PAPERS ‪We are glad to invite all colleagues worldwide to participate on the MOL2NET International Conference Series on Multidisciplinary Sciences. MOL2NET (the conference running title) is the acronym of the lemma of the conference: From Molecules to Networks. This running title is inspired by the possibility of multidis...

Fibrinogen has been known since the mid-nineteenth century. Although initially its interest had been within the field of physiology over time its study has spread to new disciplines such as biochemistry, colloids and interfaces or biotechnology. First, we will describe the bulk properties of the molecule as well as its supramolecular assembly with...

We have mimicked the biofilm formation with highly stable biocompatible poly(2-methyl-2-oxazoline)-based polymersomes by simple spreading-drying of a droplet of the sample solution onto a glass support. The diffusion-limited aggregation process of polymersomes onto the surface was analyzed within a fractal framework. The different examples analyzed...

The spontaneous aggregation of α-cyclodextrin (α-CD) molecules in the bulk aqueous solution and the interactions of the resulting aggregates at the liquid/air interface have been studied at 283 K and 298 K using a battery of techniques, namely transmission electron microscopy, dynamic light scattering, isothermal titration calorimetry, dynamic surf...

Antimicrobial peptides (AMPs) represent promising alternatives to fight against bacterial pathogens. However, cellular toxicity remains one of the main concerns in the early development of peptide-based drugs. This work introduces the first multitasking (mtk) computational model focused on performing simultaneous prediction of antibacterial activit...

Superparamagnetic nanoparticles of Cobalt iron oxide (CoFe2O4) are synthesized chemically, and dispersed in an aqueous suspension for hyperthermia therapy application. Different parameters such as magnetic field intensity, particle concentration which regulates the competence of CoFe2O4 nanoparticle as a heating agents in hyperthermia are investiga...

The formation of liposomes, nanoparticle micelles, and related systems by mixtures of drugs and/or surfactants is of major relevance for the design of drug delivery systems. We can design new systems using different compounds. Traditionally these systems are created by trial and error using experimental data. However, in most cases measure all the...

Background: Understanding the physicochemical basis and the different models of nanosystems is nowadays fundamental in a great number of scientific areas and industrial processes. Results: Here, we focus on nanosystems created by self-assembly, molecular or inorganic. The organization of single units at these scales is a challenging matter in li...

Intrinsic material skills have a deep effect on the mechanical and biological performance of bone substitutes, as well as on its associated biodegradation properties. In this work we have manipulated the preparation of collagenous derived fiber mesh frameworks to display a specific composition, morphology, open macroporosity, surface roughness and...

A combination of experimental and theoretical approaches is proposed to determine the best template and conditions to synthesized a bio-active open mesopore structure material with a 3D-sponge-like network similar than those existed in trabecular bone with a consequent saving of time and products. Specifically, we discuss the possibility of combini...

The studies of the self-aggregation of binary systems are of both theoretical and practical importance. They provide an opportunity to investigate the influence of the molecular structure of the hydrophobe on the nonideality of mixing. On the other hand, Linear Free Energy Relationships (LFER) models, like Hansch’s equations, may be used to predict...