Free Energy Values Research Articles

Significantly enhanced performance for phenol compounds removal by MOF-5 nano-composite via its surface modification

The present study is focused on the use of cubic metal-organic frameworks-5 (MOF-5) and its functionalized form in the removal of phenolic pollutants by molecular dynamics (MD) and Well-tempered metadynamics (WTMD) simulation methods. It was found that the adsorption mechanism of MOF-5s/phenolic compounds is mostly due to the van der Waals and π–π interactions. However, electrostatic and hydrogen bond (HB) interactions also play a significant role in removing phenolic pollutants by MOF-5 and its functionalized form. The results show that the fluorine functional group (F-MOF-5) increases the adsorption capacity of phenol compounds on the adsorbent surface. By functionalizing the MOF-5 with a methyl functional group (CH3-MOF-5), the adsorption strength decreases. The WTMD calculation confirmed that at the most stable state, the free energy (FE) value of system II (the most stable system in functionalized systems with –F functional group) is about −289.528 kJ mol−1. This value is ~5.781 and 35.514 kJ mol−1 more negative than the FE of the I and III systems (the most stable systems in the pristine and CH3-MOF-5/pollutant systems, respectively). Altogether, the results indicate that F-MOF-5 can be considered a more suitable adsorbent than MOF-5 and CH3-MOF-5 for phenolic pollutants removal from the environment for more assessment.

Sorption of Pt(II) on inactive biomass of Aspergillus Niger O-5 treated with cetyltrimethylammonium bromide

Platinum-group cytostatic have been found in natural waters due to the current inefficiency of wastewaters treatment plants. This study was aimed to the assessment of inactive biomass of Aspergillus niger O-5 treated with cetyltrimethylammonium bromide as sorbent for solid phase extraction of [PtCl4]2-complex from aqueous dissolutions for the subsequent development of new water treatment technologies. Maximum sorption capacity of 54 mg·g−1 was achieved at 25 °C under the following experimental conditions: pH of dissolution = 5, biomass mass = 10 mg, dissolution volume = 10 mL, Pt(II) mass = 0.5 mg and contact time = 30 min. The good fitting of the model of Ho and the increase of sorption capacity up to 102 mg·g−1 with temperature suggested the chemisorption as predominant mechanism. The mean free energy of adsorption was higher than 8 kJ·mol−1 for all temperatures, which also indicated the chemical character of the interaction. The absolute value of the standard molar Gibbs free energy of formation increased from 3.032 to 8.336 kJ· mol−1 with temperature signifying that the sorption was thermodynamically favored, occurred spontaneously and the degree of spontaneity increased with temperature. The positive value (32.3 kJ·mol−1) of the standard molar enthalpy qualified the sorption as an endothermic process, after which the adsorbent/sorbate system became more thermodynamically stable.

Improvements in the Production of Isosorbide Monomethacrylate Using a Biobased Catalyst and Liquid-Liquid Extraction Isolation for Modifications of Oil-Based Resins.

The improved production of a polar curable monomer, isosorbide monomethacrylate (MISD), with methacrylic anhydride (MAAH) as an acyl donor, was performed. A sustainable and cheap catalyst, potassium acetate (CH3COOK), was used for a solvent-free synthesis, requiring only the equimolar amount of reagents (no excess). The production included the quantitative separation of the secondary product, methacrylic acid (MAA), preventing the reaction batch from the purification process (neutralization of MAA), and gaining a usable reagent. The synthesis resulted in a sufficient yield of MISD (61.8%) obtained by the liquid-liquid extraction process (LLE), which is a significant improvement in the process, avoiding the flash chromatography step in the isolation of MISD. The purity of synthesized and isolated MISD via the LLE was confirmed by 1H NMR, MS, and FTIR analyses. The thermal analyses, namely, DSC and TGA, were used to characterize the curability and thermal stability of MISD. The activation energy of MISD's curing was calculated (E a = 94.6 kJ/mol) along with the heat-resistant index (T s = 136.8). The polar character of isosorbide monomethacrylate was investigated in a mixture with epoxidized acrylated soybean oil (EASO). It was found that MISD is entirely soluble in EASO and can modify the rheological behavior and surface energy of EASO-based resins. The apparent viscosity of EASO at 30 °C (ηapp = 3413 mPa·s) decreased with the 50% content of MISD significantly (ηapp = 500 mPa·s), and the free surface energy value of EASO (γS = 42.2 mJ/m2) also increased with the 50% content of MISD (γS = 48.7 mJ/m2). The produced MISD can be successfully used as a diluent and the polarity modifier of curable oil-based resins.

Exploring Ginkgo biloba extract's green corrosion inhibition effects on Q235 steel in H2SO4 environments

The corrosion inhibition properties of Ginkgo biloba extract on Q235 steel in 0.5 M H2SO4 solution were comprehensively investigated using weight loss measurements, electrochemical techniques, surface characterization, and quantum chemical calculations. The results demonstrate that Ginkgo biloba extract acts as an effective green corrosion inhibitor, with inhibition efficiencies reaching up to 96.54% at a concentration of 0.7 g/L. The inhibition efficiency increased with increasing extract concentration and temperature. FTIR and LC/MS analyses revealed that the extract contains various phytochemical constituents, including flavonoids, terpenoids, and other polyphenolic compounds, which contribute to its corrosion inhibition properties. The adsorption of the extract compounds on the steel surface followed the Langmuir adsorption isotherm, with a negative value of the standard free energy of adsorption, indicating a spontaneous and stable adsorption process involving both physisorption and chemisorption. SEM and XPS analyses confirmed the formation of a protective film by the adsorbed extract compounds, which acts as a barrier, preventing the direct contact between the aggressive solution and the steel substrate. The film also alters the wettability of the metal surface, making it more hydrophobic and further enhancing the corrosion inhibition efficiency. Quantum chemical calculations showed that flavonoids, particularly quercetin, contribute significantly to the corrosion inhibition performance due to their high reactivity, strong dipole moment, and stable adsorption on the Fe(110) surface. These findings provide valuable insights into the development of sustainable and eco-friendly corrosion inhibitors for the protection of metal structures in acidic environments.

Activated Carbon from Paper Waste as Potential Adsorbents for Methylene Blue and Hexavalent Chromium

Environmental pollution is a significant problem and is increasing gradually as more and more harmful pollutants are being released into water bodies and the environment. Water pollutants are dangerous and pose a threat to all living organisms and the ecosystem. Paper waste is one of the most widespread and largest wastes in the world. This research aims to address two important problems simultaneously: the reduction in solid waste in the environment using activated carbon from paper waste as potential adsorbents and the removal of harmful contaminants from water. Carbon from paper waste was activated with H2O2, HNO3, and KMnO4 for the adsorption of Cr(VI) and MB. SEM, EDX, FTIR, Raman, and BET were used to determine the properties of the materials. The surface morphology of the materials consisted of amorphous particles. EDX shows that all activated samples have a higher content of (O) than carbon paper waste. Adsorption studies showed that there was a stronger interaction between the pollutants and the adsorbent at a higher initial concentration (200 mg/L) than at the lower initial concentrations. The contact time data show that uptake increases when the interaction time between the contaminant and the adsorbent is increased. The tests for the pH of the solution show that the adsorption of Cr(VI) decreases when the pH is gradually increased, whereas the adsorption of MB increases when the pH of the solution is increased. The results fit better with the Freundlich isotherm and PSO models. The temperature studies show that the enthalpy was positive, indicating that the uptake process is endothermic. The Gibbs free energy values were all negative, indicating that adsorption between the adsorbents and the pollutants was favored. After four consecutive cycles, all the samples retained more than 60% of their uptake capability.

An in silico approach to identify novel and potential Akt1 (protein kinase B-alpha) inhibitors as anticancer drugs.

Akt1 (protein kinase B) has become a major focus of attention due to its significant functionality in a variety of cellular processes and the inhibition of Akt1 could lead to a decrease in tumour growth effectively in cancer cells. In the present work, we discovered a set of novel Akt1 inhibitors by using multiple computational techniques, i.e. pharmacophore-based virtual screening, molecular docking, binding free energy calculations, and ADME properties. A five-point pharmacophore hypothesis was implemented and validated with AADRR38. The obtained R2 and Q2 values are in the acceptable region with the values of 0.90 and 0.64, respectively. The generated pharmacophore model was employed for virtual screening to find out the potential Akt1 inhibitors. Further, the selected hits were subjected to molecular docking, binding free energy analysis, and refined using ADME properties. Also, we designed a series of 6-methoxybenzo[b]oxazole analogues by comprising the structural characteristics of the hits acquired from the database. Molecules D1-D10 were found to have strong binding interactions and higher binding free energy values. In addition, Molecular dynamic simulation was performed to understand the conformational changes of protein-ligand complex.

Pressure influenced electronic phase transition, mechanical, optoelectronic, and transport characteristics of double perovskite Rb2AgSbCl6: A first-principles investigation

In this work, we used density functional theory (DFT) simulations to investigate the structural, elastic, electronic, optical, and transport characteristics of pressure-induced Rb2AgSbCl6. By calculating the octahedral and the tolerance factors, the phase stability has been verified. The calculated formation energy and Gibbs free energy values have demonstrated the thermodynamic stability of the material. The outcomes of the mechanical behavior analysis revealed that the pressure-driven Rb2AgSbCl6 is mechanically stable and sustains ductility as well as anisotropy. Additionally, as the pressure is increased from 0 GPa to 100 GPa, the band gap has been reduced from 2.64 eV to 0 eV. The hydrostatic pressure of 100 GPa was the critical pressure at which the material revealed a metallic nature. The optical properties such as absorbance and optical conductivity shift towards lower energy and comparatively higher at increased pressure with minimal energy loss. The thermoelectric characteristics are examined utilizing the BoltzTraP code at different pressures. The figure of merit (ZT) value was increased from 0.76 to 0.80 with the increase in pressure at room temperature. These characteristics render pressure-influenced Rb2AgSbCl6 favorable candidates for utilization in solar cells as well as thermoelectric devices.

Utilization of commercial anion exchange membrane DF-120 for adsorptive removal of eosin-B from wastewater

This study investigates the batch adsorption of eosin-B (EB) from wastewater onto the commercial anion exchange membrane (AEM) DF-120 at a temperature of 25 °C. The detailed influence of various operational factors on the percentage removal of EB is outlined. The EB removal percentage from wastewater demonstrates an increase with the mass of AEM DF-120 and contact duration. At the same time, the percentage removal of it decreases with the rise in temperature and concentration. Results from the adsorption kinetics studies reveals that EB adsorption conforms to pseudo second order (PSO) model, having a correlation coefficient (R2) value of 0.999. The adsorption isotherm analysis indicates that EB adsorption aligns with the Langmuir isotherm as the value of R2 approaches unity. Furthermore, the measured mean adsorption energy (E = 0.68 KJmol−1) suggests that this is a physical adsorption process. Thermodynamic assessments of adsorption reveal its exothermic nature, supported by the value of enthalpy (ΔH° = −56.09 KJ mol−1). Additionally, Gibb’s free energy (ΔG°) value signifies that the process is feasible. The regeneration of the commercial AEM DF-120B was also revealed.

Desolvation Inability of Solid Hydrates, an Alternative Expression for the Gibbs Free Energy of Solvation, and the Myth of Freeze-Drying.

The term "desolvation inability" is proposed in order to describe the alteration of the original chemical structure of a solute ("decomposition") prior to the solvent's full removal upon the heating of the solvate. This behavior has been sporadically reported; however, it is much more frequent, and it is the basis of various, seemingly unrelated, effects/processes, e.g., the vinegar syndrome of cellulose acetate cinematographic films, in thermal energy storage. An explanation and a criterion/index for the prediction of this behavior are provided based on the comparison of the Gibbs free energies of decomposition and desolvation. A new approach for the expression of the Gibbs free energy of desolvation is proposed by reversing the roles of the solute and solvent and by regarding water as the solute rather than as the solvent, while the solute is treated as a solid solvent. This approach results in lower solvation/desolvation Gibbs free energy values. Based on the above, the experimentally observed thermal behavior of three inorganic hydrates is predicted and explained. Theoretically and experimentally, it is supported that decomposition is possible at sub-zero (°C) temperatures and the regarded simultaneous drying and protection of heat-sensitive substances by freeze-drying, at least in some cases, e.g., for the case of gallic acid, is an unverified myth.

Unraveling Copper Exchange in the Atox1-Cu(I)-Mnk1 Heterodimer: A Simulation Approach.

Copper, an essential metal for various cellular processes, requires tight regulation to prevent cytotoxicity. Intracellular pathways crucial for maintaining optimal copper levels involve soluble and membrane transporters, namely, metallochaperones and P-type ATPases, respectively. In this study, we used a simulation workflow based on free-energy perturbation (FEP) theory and parallel bias metadynamics (PBMetaD) to predict the Cu(I) exchange mechanism between the human Cu(I) chaperone, Atox1, and one of its two physiological partners, ATP7A. ATP7A, also known as the Menkes disease protein, is a transmembrane protein and one of the main copper-transporting ATPases. It pumps copper into the trans-Golgi network for the maturation of cuproenzymes and is also essential for the efflux of excess copper across the plasma membrane. In this analysis, we utilized the nuclear magnetic resonance (NMR) structure of the Cu(I)-mediated complex between Atox1 and the first soluble domain of the Menkes protein (Mnk1) as a starting point. Independent free-energy simulations were conducted to investigate the dissociation of both Atox1 and Mnk1. The calculations revealed that the two dissociations require free energy values of 6.3 and 6.2 kcal/mol, respectively, following a stepwise dissociation mechanism.

Non-Metal Doping as a First-Principles Study for Promoting the Hydrogen Evolution of Two-Dimensional Electride Y2C Electrocatalysts

The two-dimensional electrochemical Y2C’s low work function and strong charge transfer qualities limit its applicability in catalysis due to its poor catalytic activity. In this paper, based on density functional theory calculations, we use two techniques to increase the HER catalytic activity of the Y2C monolayer: substitution doping (XC) and adsorption doping (XT) of non-metal (X = N, P, O, S, and F). The results showed that the absolute values of hydrogen free energies (ΔGH*) of the substitutional dopants of PC, SC and adsorptive dopants of NT, OT, ST, and PT had increased catalytic activity compared with those of the pristine Y2C monolayer (−0.673 eV). It was highlighted that the adsorption doping of PT can further reduce the adsorption free energy of the pristine Y2C monolayer to −0.19 eV, which is close to the optimal zero value, and the binding energy of the hydrogen atoms on the Y2C surface significantly increased from −0.913 to −0.438 eV, which is more favorable for the desorption of hydrogen atoms. These results demonstrate that the doping of non-metals activates the adsorption of hydrogen atoms on monolayer Y2C and provides a feasible method for hydrogen generation.

Phytochemical constituents analysis in laminaria digitata for Alzheimer’s disease: molecular docking and in-silico toxicity approach

ABSTRACT Alzheimer’s disease (AD) is a common brain disease associated with cognitive impairment and dementia. donepezil, an acetylcholinesterase (AChE) inhibitor drug as a commercial AD drug represents a non-cost-effective treatment with the toxic effects reported. As the prevalence of AD increases, the development of effective therapeutic treatments is urgently required. Laminaria digitata is a brown seaweed claimed to be able to prevent and treat neurodegenerative diseases. Therefore, this study measured and compared the binding affinity and toxicity of seven common phytoconstituents in Laminaria digitata against acetylcholinesterase (AChE) with those of donepezil using a molecular docking approach. The binding free energy values of donepezil, dieckol, eckol, fucodiphlorethol G, 7-Phloroecol, laminaran, alginic acid, and fucoidan with acetylcholinesterase (AChE) were −12.3, −13.5, −10.5, −8,7, −9.7, −8.0, −10.3, and −7.4 kcal/mol. All ligands constantly interacted with the AChE amino acid residues, namely Tyr124. Dieckol, with the strongest and most stable interaction, is classified as class IV toxicity, with an LD50 value of 866 mg/kg. It has aryl hydrocarbon receptor (AhR) and mitochondrial membrane potential (MMP) toxicity at certain doses. Theoretically, based on Lipinski’s rule, dieckol is likely to have poor absorption and permeation properties; therefore, several considerations during the drug discovery process are needed.

Green energy generation via water splitting by non-photocatalytic process based on Gd doped magnesium ferrite hydroelectric cells

This study presents compelling empirical evidence that highlights the notable effect of increased defect concentration on the splitting of water molecules in MgGdxFe2-xO4 hydroelectric cells (HECs), which serve as a promising avenue for environmentally friendly electricity generation. The MgGdxFe2-xO4 (x = 0.00, 0.02, 0.06 and 0.10) series for eco-friendly electricity generation has been successfully synthesized using a facile sol-gel technique. These materials exhibit the characteristic spinel cubic structure with the Fd-3 m space group confirmed using Rietveld analysis of X-ray diffraction plots. A maximum strain of 7.49×10-3 was observed in the MgGd0.10Fe1.90O4, indicating the formation of a probable defective structure. Moreover, the X-ray density values decrease with increase in Gd concentration, suggesting an increase in porosity of the samples. Langmuir hysteresis curve follows a typical type IV pattern further consolidating the mesoscopic nature of the materials. Furthermore, the conclusive identification of defects, particularly oxygen vacancies, through Photoluminescence and X-ray Photoelectron Spectroscopic (XPS) studies, holds an utmost importance in facilitating the water dissociation process at room temperature by ferrites. Impedance spectroscopy has been employed to scrutinize the contribution of small polaron hopping-assisted ionic conduction to the observed improved current density. The maximum short circuit output current of 6.8, 10.1, and 13.4 mA was achieved for MgGd0.02Fe1.98O4 (GMF-1), MgGd0.06Fe1.94O4 (GMF-2) and MgGd0.10Fe1.90O4 (GMF-3) HECs, respectively. The corresponding open cell voltage values were found to be 0.85 V, 0.92 V and 0.98 V. Off-load peak power output was 5.78 mW, 9.29 mW, and 13.13 mW, respectively. The estimated Gibbs free energy values were -164.02, -177.53, and −189.11 kJ/mol. MgGdxFe2-xO4-based hydroelectric cells possess the advantages of being cost-effective and yielding eco-friendly by-products without reliance on photocatalytic activity, acid/alkali solutions, or electrolytes. The incorporation of Gadolinium (Gd) dopant not only enhances the hydroelectric current but also contributes to sustained current generation over extended periods. The extended operational lifespan of the cell positions it as an excellent candidate for practical applications

A theoretical study on the solvent effects on adsorption behavior of naproxen with PLGA nanoparticles

The objective of this research is to study the influence of naproxen (NPX) adsorption on structural, electronic, and optical features of poly (lactic-co-glycolic acid) (PLGA) in the dichloromethane (CH2Cl2), chloroform (CHCl3), and water (H2O) phases through density functional dispersion correction (DFT-D) calculations. The analyses conducted in the chloroform phase, considering binding energy and chemical reactivity parameters, indicate that NPX forms stronger hydrogen bonds with PLGA in state B (−0.60 eV) compared to states A (−0.37 eV) and C (−0.47 eV), primarily through its carboxyl (–COOH) group by using B3LYP-D/6–311 + G** level of theory. The formation of hydrogen bonds between naproxen and PLGA in the chloroform phase is most stable compared to the dichloromethane and water phases. According to time-dependent density functional theory (TDDFT) calculations, the B3LYP method predicts the maximum optical absorption in the UV region for complex B, with an optical energy of 5.41 eV and an oscillator strength of 0.781, resulting in a maximum absorption peak at 229 nm. Based on the infrared (IR) spectra analysis, we find alterations in pristine PLGA and NPX due to their interaction. The interaction between NPX and PLGA results in more negative Gibbs free energy (ΔG) values, which in turn lead to an elevation in dipole moment, enhanced solubility, and a decrease in the energy gap (Eg). As a result of NPX adsorption, the decreased energy gaps enhance the electronic and optical sensitivity of PLGA to the NPX molecule.

Characteristics of Si (C,N) Silicon Carbonitride Layers on the Surface of Ni-Cr Alloys Used in Dental Prosthetics.

Chromium- and cobalt-based alloys, as well as chrome-nickel steels, are most used in dental prosthetics. Unfortunately, these alloys, especially nickel-based alloys, can cause allergic reactions. A disadvantage of these alloys is also insufficient corrosion resistance. To improve the properties of these alloys, amorphous Si (C,N) coatings were deposited on the surfaces of metal specimens. This paper characterizes coatings of silicon carbide nitrides, deposited by the magnetron sputtering method on the surface of nickel-chromium alloys used in dental prosthetics. Depending on the deposition parameters, coatings with varying carbon to nitrogen ratios were obtained. The study analyzed their structure and chemical and phase composition. In addition, a study of surface wettability and surface roughness was performed. Based on the results obtained, it was found that amorphous coatings of Si (C,N) type with thicknesses of 2 to 4.5 µm were obtained. All obtained coatings increase the value of surface free energy. The study showed that Si (C,N)-type films can be used in dental prosthetics as protective coatings.

The Influence of Rare Earth Ce on the Microstructure and Properties of Cast Pure Copper.

The effects of rare earth Ce on the microstructure and properties of cast pure copper were investigated through thermodynamic calculations, XRD analysis, mechanical testing, metallographic microscopy, and scanning electron microscopy (SEM). The experimental results demonstrate that the reaction between rare earth Ce and oxygen as well as sulfur in copper exhibits a significantly negative Gibbs free energy value, indicating a strong thermodynamic driving force for deoxidation and desulfurization reactions. Ce is capable of removing trace amounts of O and S from copper. Moreover, the maximum solid solubility of Ce in Cu falls within the range of 0.009% to 0.01%. Furthermore, Ce can refine columnar grains while enlarging equiaxed grains in as-cast copper. Upon the addition of rare earth Ce, the tensile strength increased by 8.45%, elongation increased by 12.1%, and microhardness rose from 73.5 HV to 81.2 HV-an increase of 10.5%. Overall, rare earth Ce has been found to enhance both the microstructure and mechanical properties of cast pure copper.

A general representation of thermodynamic properties for gaseous boron trifluoride

We present an accurate model for predicting the thermodynamic properties for boron trifluoride. Unlike conventional computational approaches that rely on numerous experimental spectroscopy or calorimetry data, this model only uses a small number of molecular constants. The values for entropy, enthalpy, specific heat and Gibbs free energy are computed within the temperature range from 100 to 6000 K and compared with the available experimental data. This representation introduces a new approach to deal with the anharmonic vibrations of polyatomic molecules in general.

Calculation of Gibbs Free Energy of Iron Based Alloys Using Miedema's Model and Comparison with Experiment

The utilization of the Miedema semi-empirical model has proven to be an effective approach for the estimation of Gibbs free energy in solid solutions within binary and ternary systems. Research findings indicate that in systems such as FeAl, FeMn, FeB, FeV, FeGa, AlMn, AlGa, and AlV, the Gibbs free energy exhibits highly negative values. Conversely, systems FeSn, AlB, and AlSn demonstrate positive Gibbs free energy values, with the most negative observing at a molar fraction of 50% for Fe. These results have been corroborated through studies involving the mechanosynthesis of binary and ternary FeAl based alloys. It is thus inferred that the Miedema model can be reliably employed for predictive purposes, facilitating the estimation of Gibbs free energy and the exploration of potential multicomponent system formations.

Determination of promising inhibitors for N-SH2 domain of SHP2 tyrosine phosphatase: an in silico study.

There are many genes that produce proteins related to diseases and these proteins can be targeted with drugs as a potential therapeutic approach. Recent advancement in drug discovery techniques have created new opportunities for treating variety of diseases by targeting disease-related proteins. Structure-based drug discovery is a faster and more cost-effective approach than traditional methods. SHP2 phosphatase, encoded by the PTPN11 gene, has been the focus of much attention due to its involvement in many types of diseases. The biological function of SHP2 is enabled mostly by protein-protein interaction through its SH2 domains. In this study, we report the identification of a potential small molecule inhibitor for the N-SH2 domain of SHP2 by structure-based drug discovery approach. We utilized molecular docking studies, followed by molecular dynamics simulations and MM/PBSA calculations, to analyze compounds retrieved from the Broad's Drug Repurposing Hub and ZINC15 databases. We selected 10 hit compounds with the best docking scores from the libraries and examined their binding properties in the N-SH2 domain. We found that compound CID 60838 (Irinotecan) was the most suitable compound with a binding free energy value of - 64.45kcal/mol and significant interactions with the target residues in the domain.

Towards development of new antimalarial compounds through in silico and in vitro assays

Malaria is one of most widespread infectious disease in world. The antimalarial therapy presents a series of limitations, such as toxicity and the emergence of resistance, which makes the search for new drugs urgent. Thus, it becomes necessary to explore essential and exclusive therapeutic targets of the parasite to achieve selective inhibition. Enoyl-ACP reductase is an enzyme of the type II fatty acid biosynthetic pathway and is responsible for the rate-limiting step in the fatty acid elongation cycle. In this work, we use hierarchical virtual screening and drug repositioning strategies to prioritize compounds for phenotypic assays and molecular dynamics studies. The molecules were tested against chloroquine-resistant W2 strain of Plasmodium falciparum (EC50 between 330.05 and 13.92 µM). Nitrofurantoin was the best antimalarial activity at low micromolar range (EC50 = 13.92 µM). However, a hit compound against malaria must have a biological activity value below 1 µM. A large number of molecules present problems with permeability in biological membranes and reaching an effective concentration in their target's microenvironment. Nitrofurantoin derivatives with inclusions of groups which confer increased lipid solubility (methyl groups, halogens and substituted and unsubstituted aromatic rings) have been proposed. These derivatives were pulled through the lipid bilayer in molecular dynamics simulations. Molecules 14, 18 and 21 presented lower free energy values than nitrofurantoin when crossing the lipid bilayer.