Inhibitory Properties Research Articles

Erythromycin-metal complexes: One-step synthesis, molecular docking analysis and antibacterial proficiency against pathogenic strains

The study focused on the extraction of free erythromycin from commercially manufactured tablets and the use of metal salts to synthesize erythromycin-metal complexes, specifically involving silver (Ag), nickel (Ni), cobalt (Co), and copper (Cu). The synthesis was confirmed through various methods, including elemental analysis, thermogravimetric analysis, Fourier-transform infrared (FTIR), and UV–visible spectroscopy. The microbiological investigation involved Salmonella typhi, Escherichia coli, Staphylococcus aureus, Bacillus cereus, Candida albicans, and Microsporum canis as test organisms. The NCCLS broth microdilution reference method was used to determine the minimum fungicidal concentration and minimum inhibitory concentration of the complexes. The synthesized complexes were highly effective against a variety of fungi and bacteria, with compound Ery-Cu having MIC as low as 1.56 mg/mL, Ery-Cu and Ery-Ni with MBCs of 6.25 mg/mL and Ery-Cu having MFC of 6.25 mg/mL. Dose-dependent inhibitory effects were found upon examination of the antimicrobial susceptibility of specific complexes (Cu, Ni, Co and Ag) at varying concentrations of 100, 50, 25 and 12.5 mm/mL. Antibiotic susceptibility testing revealed efficacy against the tested pathogens. The study suggests that the synthesis of erythromycin-metal complexes, coupled with their antibacterial effectiveness against a diverse spectrum of bacteria and fungi, as they showed promising inhibitory properties when tested against a range of test species (Bacillus cereus, Staphylococcus aureus, Escherichia coli, Salmonella typhi, Candida albicans, and Microsporum canis), could lead to the development of innovative antibacterial agents. Molecular docking simulations were used to examine the interactions between metal complexes with proteins filamentous temperature-sensitive protein Z and lanosterol 14α-demethylase. The study highlights the need for further exploration in pharmaceutical research.

Antidiabetic potentials of crude and purified sulphated polysaccharides isolated from Gracilaria gracilis, a seaweed from South Africa

Over 90 % of all cases of diabetes that have been diagnosed are type 2 diabetes (T2D), a disease exacerbated by an increase in sedentary behaviour, bad eating habits, and obesity. This study investigated the antidiabetic properties of Gracilaria gracilis, using in vitro and ex vivo experimental models. The sulphated polysaccharides (SPs) from crude extracts of the seaweed powder was prepared via hot (100°C) and cold (25°C) aqueous extraction procedures before purification via an anion exchange chromatographic technique. Both the crude and purified extracts were characterised by Fourier-transform infrared spectroscopy (FT-IR), LC-MS analysis, and Nuclear Magnetic Resonance (NMR) spectroscopy. The crude cold-aqueous and purified hot-aqueous SPs from G. gracilis had the strongest α-glucosidase inhibitory effect with IC50 value of 0.15 and 0.07 mg/ml, respectively. The purified cold-aqueous SP was the most potent inhibitor of α-glucosidase with an IC50 value of 0.17 mg/ml. The crude and purified SP-rich extracts inhibited pancreatic lipase (hot aqueous SP = 0.03 mg/ml) activity and effectively stimulated glucose uptake in yeast cells. Moreover, they showed significantly (p < 0.05) better intestinal glucose absorption inhibitory properties at the highest concentration (1 mg/ml) and displayed significantly (p < 0.05) better muscle glucose uptake compared to the commercial antidiabetic drug, metformin, at the same concentration. Overall, the current findings indicate that G. gracilis SPs may inhibit carbohydrate-hydrolysing enzymes, limit the release of simple sugars from the gut whilst effectively stimulating the use of glucose by peripheral tissue thus may be suitable to develop antidiabetic food supplements after further animal and clinical trials.

Synthesis, characterization, theoretical, and experimental evaluation of novel imidazolone − based compounds as eco-friendly corrosion inhibitors for mild steel

This study investigates the corrosion inhibition properties of two newly synthesized namely (E)-2-(2-benzylidenehydrazineyl)-5,5-diphenyl-3,5-dihydro-4H-imidazol-4-one denoted Ph-DDI and (E)-2-(2-(4-methylbenzylidene)hydrazineyl)-5,5-diphenyl-3,5-dihydro-4H-imidazol-4-one denoted CH3Ph-DDI, on mild steel (MS) in a 1 M HCl solution. These compounds demonstrated high inhibition efficiencies of 98.3 % and 98.7 %, respectively. Structural characterization was performed using FT-IR, 1H NMR, 13C NMR, and HRMS-ESI. Theoretical evaluations indicated high reactivity and potent inhibition capacity. Electrochemical tests confirmed a concentration-dependent inhibition effectiveness up to 328 K. Adsorption studies suggested that the compounds displace water molecules to form an adsorbed protective layer. Microscopy analysis provided insights into the corrosion inhibition mechanisms, confirming the formation of protective layers and iron/inhibitor complexes. Further molecular structure analysis using Monte Carlo (MC) simulations and density functional theory (DFT) calculations elucidated the structural features contributing to the compounds’ effective corrosion inhibition properties.

Investigation of Anti-inflammatory, Antipyretic and Analgesic Activities of Citrullus colocynthis in Albino Rats through in vivo and Pharmacoinformatics Studies.

Hyperpyrexia, algesia and inflammation are pathological disorders which are treated with synthetic as well as herbal medications. The basic aim of the present study is to evaluate the ethnopharmacological activities of phytoconstituents that are present in C. colocynthis (fruit extract) by using in vivo and in silico studies. Thirty-six albino rats were used in our studies with an average weight between 150-170 g. Anti-inflammatory activity was investigated using carrageenan (an extract from a red seaweed) that induced edema in albino rat paws. However, in antipyretic and analgesic activity studies, yeast and acetic acid were used to cause pyrexia or algesia, respectively. Different doses of acetone fruit extract were used to treat inflammation, pyrexia and algesia. Our results showed that the maximum percentage inhibition of acetonic fruit extract in anti-inflammatory and analgesic activities was observed at 70% and 100%, respectively, with 400 mg/kg doses, and in pyretic activity the maximum inhibitory percentage was 86% with a 100 mg/kg dose. In in silico analysis, we have shown that bioactive compounds (α-spinasterol, ascorbic acid and chlorogenic acid) found in fruit extract have outstanding inhibition properties that involves proteins PTGS2, TLR2 and TRPV4. C. colocynthis fruit extract shows results that are statistically significant (p < 0.005) and comparable to a reference drug. Acetonic fruit extract of C. colocynthis can be used as a natural and safe remedy with no side effects. Both in vivo and in silico studies on chlorogenic acid, ascorbic acid and α-spinasterol have shown that these are inhibitory compounds that can be used for boosting the immune response.

Research on anti-corrosion behavior of modified waterborne Acrylic-based coating containing CuO/Polyaniline nanocomposite on mild steel in 3.5 wt% NaCl solution

This research examines the anti-corrosion properties of an acrylic coating containing CuO/Polyaniline nanocomposite (CuO/PANI n-composite) and the effect of different composition percentages of the n-composite. Electrochemical tests were carried out on mild steel alloy in 3.5 % NaCl solution for 60 days in a saline environment. The electrochemical current noise (ECN) results of prepared coatings were interpreted using the wavelet method. The standard deviation of partial signal (SDPS) plots derived from wavelet, as well as the electrochemical impedance spectroscopy (EIS) technique demonstrated that the quantity of electric charge (Q) decreased with the addition of the n-composite, due to the decreased corrosion rate. Moreover, the modified coating with 20 % composition of the n-composite demonstrated more inhibiting effects in a short and long time compared to other compositions. The EIS measurements showed that the value of coating resistance for 20 % CuO/Polyaniline nanocomposite after 1 day immersion is 1510 kΩ cm2. The results indicated that the 20 % composition of the n-composite exhibited excellent inhibiting properties with an efficiency of 97.57 % and 97.62 % after 1 and 60 Immerging time/day, respectively. The prepared n-composite has been characterized using X-ray diffraction (XRD) analysis, Field-Emission Scanning Electron Microscopy (FE-SEM), and Transmission Electron Microscopy (TEM), which revealed suitable synthesis of the CuO/PANI n-composite. Therefore, this research demonstrates a successful approach to developing the anti-corrosion effect of acrylic coating by the incorporation of CuO/PANI n-composite.

Pharmacoinformatics and quantum chemicals‐based analysis of aromatic molecule decanal as a potent drug against breast cancer

AbstractThis study's primary goal is to perform density functional theory and molecular docking simulation to determine decanal's structural stability and biological activity against proteins allied to breast cancer in order to validate its anti‐cancer potential. Initially, the drug‐likeness features of decanal was predicted and the outcomes confirmed that it is non‐toxic and follows Lipinski's rule. Through basis set 6‐311++G (d, p), the structural optimization was performed and molecular geometry was investigated. The FT‐IR and UV–Visible spectroscopic analysis was theoretically performed and validated via experimental analysis. The reactive surface of decanal was further investigated using a calculated molecular electrostatic potential surface. The molecular structural stability and bio‐reactivity of decanal was determined by using the HOMO‐LUMO energies and energy gap calculated is 6.215 eV. The charge distribution among the atoms of decanal was ascertained through the analysis of Mulliken and natural population distribution. To look at the decanal molecule's topological properties, electron localization function and localized orbital locator were used. The decanal's weak interactions were investigated via reduced density gradient assessment. The docking evaluation was performed against the proteins involved in breast cancer and the highest binding ability was calculated against the protein Bcl‐2 with the score of −6.5 kcal/mol. These theoretical findings will pave a way to understand the decanal's structural stability, reactivity and breast cancer inhibitory property and can be used as a drug candidate against tumor after in vitro and clinical evaluation.

Sodium humate as green corrosion inhibition for enhanced corrosion resistance of EH40 ship plate steel

A new green corrosion inhibitor was extracted and prepared from available and inexpensive natural humic plant humus for the corrosion inhibition of EH40 steel in a 15 % HCl medium. The corrosion inhibition properties of SH were evaluated using weight loss, cyclic voltammetry, potentiodynamic polarization and electrochemical impedance spectroscopy. The morphology of EH40 steel was characterized using scanning electron microscopy, atomic force spectroscopy and x-ray photoelectron spectroscopy. It was found that, the optimum concentration of sodium humate was 1.0 gL−1 with an inhibition efficiency of above 95 %. The corresponding corrosion inhibition mechanism was proposed, in which the corrosion inhibitor formed a film on the surface of EH40 steel as a result of the synergistic adsorption effect of chemistry and physics, improving its corrosion retention in the strong acid medium.

PDIA iminosugar influence on subcutaneous Staphylococcus aureus and Pseudomonas aeruginosa infections in mice.

Biofilm-associated infections persist as a therapeutic challenge in contemporary medicine. The efficacy of antibiotic therapies is ineffective in numerous instances, necessitating a heightened focus on exploring novel anti-biofilm medical strategies. Among these, iminosugars emerge as a distinctive class of compounds displaying promising biofilm inhibition properties. This study employs an in vivo wound infection mouse model to evaluate the effectiveness of PDIA in treating biofilm-associated skin wound infections caused by Staphylococcus aureus and Pseudomonas aeruginosa. Dermic wounds in mice were infected with biofilm-forming strains, specifically S. aureus 48 and P. aeruginosa 5, which were isolated from patients with diabetic foot, and are well-known for their strong biofilm formation. The subsequent analysis included clinical, microbiological, and histopathological parameters. Furthermore, an exploration into the susceptibility of the infectious strains to hydrogen peroxide was conducted, acknowledging its potential presence during induced inflammation in mouse dermal wounds within an in vivo model. The findings revealed the efficacy of PDIA iminosugar against the S. aureus strain, evidenced by a reduction in bacterial numbers within the wound and the inflammatory focus. This study suggests that PDIA iminosugar emerges as an active and potentially effective antibiofilm agent, positioning it as a viable treatment option for staphylococcal infections.

Phytochemical, antioxidant, and in-silico studies of Erigeron sumatrensis from Gayo Highlands as a potential inhibitor of Type-2 diabetes mellitus

Abstract. Puspa VR, Zumaidar, Nurdin, Fitmawati. 2024. Phytochemical, antioxidant, and in-silico studies of Erigeron sumatrensis from Gayo Highlands as a potential inhibitor of type-2 diabetes mellitus. Biodiversitas 25: 3179-3192. Erigeron sumatrensis Retz., a wild medicinal herb, was determined qualitatively and quantitatively for its leaf extract's phytochemical constituents and antioxidant capacity and to conduct computational studies. Secondary metabolites identified included flavonoids, phenolics, terpenoids, steroids, and alkaloids. The methanol fraction exhibited the greatest TPC (5945.45 mg GAE/g). Antioxidant activity, as determined by the ABTS assay, indicated a significant radical scavenging activity in the methanol fraction of E. sumatrensis leaves, with an IC50 value of 57.67 ?g/mL. In silico molecular docking revealed that cucurbitacin b, 25-desacetoxy-?-sitosterol, and ?-amyrin exhibited potential as ?-glucosidase inhibitors (PDB ID: 2QMJ). The same compounds demonstrated inhibitory properties against ?-amylase (PDB ID: 2QV4), with acarbose as a positive control with a binding energy of -7.8 kcal/mol. The ADMET profiles indicated compliance with Lipinski's rule of five for all compounds, suggesting their suitability as an orally administered drug. Based on these findings, E. sumatrensis has excellent potential as a source of raw materials for antidiabetic drug formulation, so it needs to be further investigated for pharmaceutical applications.

Study of the inhibitory properties of 2-((benzylthio)methyl)-1H-benzo[d]imidazole with respect to the corrosion of aluminum in a nitric acid medium

Due to its massive use, the behavior of aluminum in a 1 M nitric acid solution was studied in this work; this study which is mainly based on the inhibitory properties of 2-((benzylthio)methyl)-1H-benzo[d]imidazole (2-BTM1HBI) was carried out using the mass loss technique of temperature varying from 298 to 338 K and concentration of 10-3 mM at 5 mM. The inhibitory efficiency of 2-BTM1HBI increases with the increase of the concentration and this up to 96.09% but decreases with the increase of the temperature. The study of isotherms shows that the adsorption of the molecule studied on the surface of aluminum obeys the modified Langmuir isotherm (villamil model). The thermodynamic adsorption quantities were determined and discussed. They show that the adsorption of 2-BTM1HBI is spontaneous and exothermic with an increase in disorder. Adsorption is done in two modes: physisorption and chemsorption with a predominance of physisorption. The thermodynamic quantities of activation have shown that the dissolution process is endothermic with an increase in disorder.

Synthesis and Biological Activity of New Hydrazones Based on N-Aminomorpholine.

The data on the synthesis of N-aminomorpholine hydrazones are presented. It is shown that the interaction of N-aminomorpholine with functionally substituted benzaldehydes and 4-pyridinaldehyde in isopropyl alcohol leads to the formation of corresponding hydrazones. The structure of the synthesized compounds was studied by 1H and 13C NMR spectroscopy methods, including the COSY (1H-1H), HMQC (1H-13C) and HMBC (1H-13C) methodologies. The values of chemical shifts, multiplicity, and integral intensity of 1H and 13C signals in one-dimensional NMR spectra were determined. The COSY (1H-1H), HMQC (1H-13C), and HMBC (1H-13C) results revealed homo- and heteronuclear interactions, confirming the structure of the studied compounds. The antiviral, cytotoxic, and antimicrobial activity of some synthesized hydrazones were investigated. It is shown that 2-((morpholinoimino)methyl)benzoic acid has a pronounced viral inhibitory property, comparable in its activity to commercial drugs Tamiflu and Remantadine. A docking study was performed using the influenza virus protein models (1930 Swine H1 Hemagglutinin and Neuraminidase of 1918 H1N1 strain). The potential binding sites that are complementary with 2-((morpholinoimino)methyl)benzoic acid were found.

Metabolite profiling, in vitro antioxidant and a-glucosidase inhibitory properties of Timonius ternifolius leaves

Abstract. Vivit MB, Batuyong RG, Damian AFT, Gaoat CA, Beltran KGD, Alejo AB, Calaramo MA, Ibana FV, Batuyong MAR. 2024. Metabolite profiling, in vitro antioxidant and a-glucosidase inhibitory properties of Timonius ternifolius leaves. Biodiversitas 25: 3027-3034. The genus Timonius (Rubiaceae) possesses different pharmacological properties. One understudied endemic species under this genus from the Philippines is the Timonius ternifolius (Bartl. ex DC.) Fern.-Vill. Hence, this study investigates the physicochemical properties and phytochemical constituents of the leaf ethanolic extract (EE) and subjected to solvent partitioning to yield the following subfractions: hexane (HE), ethyl acetate (EA), and methanol (ME) extracts, which were utilized for the in vitro antioxidant, a-glucosidase and a-amylase assays. Quantitative tests of T. ternifolius leaves revealed the following physicochemical properties: herbal tea-like odor, fibrous and fluffy appearance, 50.07% moisture content, 3.10% total ash content, and a slightly acidic pH value of 5.13. The liquid chromatography-mass spectrometry (LC-MS) analysis has identified eight putative compounds namely glabrolide, aloinoside B, 2-benzyl octanal, geumonoid, (±) gomisin M1, 25-O-Acetyl-7,8-didehydrocimigenol-3-O-a-D-xylopyranoside, lucialdehyde B, and kadsuric acid. The extracts' concentrations of flavonoids, phenols, and terpenoids were 1.23±0.19 mg QE/g, 20.77±0.77 mg GAE/g, and 6.07±0.53 mg/g, respectively. Antioxidant profiling among the subfractions showed EE exhibiting the highest at 59.15±2.08 µg/mL (IC50 value). Moreover, significant a-glucosidase inhibition was noted in the EE extract at 99.74%, EA at 99.71%, and ME at 99.45%. The results showed that T. ternifolius leaves are a promising lead source of pharmacologically active compounds with antioxidant and antidiabetic activities, expanding information on plant-derived alternative treatments and developing medicinal products.

CORROSION INHIBITION OF MILD STEEL BY COUMARATE-BASED IONIC LIQUIDS AND COATINGS.

The use of ionic liquids (ILs) as corrosion inhibitors gainedattention due to their attractive properties such as high inhibition efficiency and ability to absorb onto metal surfaces. In this work, six ILs, based on the coumarate anion combined with different nitrogen cations (triethylammonium, pyrrolidinium and imidazolium with short and long alkyl chain attached to the nitrogen atom)have been synthesized and evaluated as inhibitors for steel. The anticorrosion properties of these ILs in solutionwere investigated electrochemically and the metal surface was analyzed by SEM. Moreover, the IL prepared from the coumarate anion and N-dimethyl-N-tetradecyl ammonium ([DTA]Cou) was incorporated into an UV-coating formulation as an additive and by designing a similar ionic monomer which covalently links to theformulation. Impedance spectroscopy during 11 days of exposure to a solution of NaCl 0,01M, confirmed the high performance of the inhibitor in both solution and whenincorporated into a coating. The synthesized ILs present efficiencies in solution exceeding 70%, in particular the ILs [DTA]Cou and tetradecyl imidazolium coumarate ([C14Im]Cou) showed efficiencies of 88% and 91% respectively. The obtained inhibitors showed interesting anticorrosion behaviors and demonstrated how different cations and an increase in the chain length affect the inhibition properties.

Combined DFT and Monte Carlo simulation studies of potential corrosion inhibition properties of coumarin derivatives.

Corrosion, the degradation of materials due to chemical reactions with their environment presents significant challenges both economically and environmentally. It affects various industries, including construction, transportation, and manufacturing, leading to equipment failures, safety hazards, and increased maintenance costs. Coumarin derivatives have shown promise due to their inherent chemical properties and potential for biodegradability. In this study, a series of the coumarin derivatives were examined in silico to reveal their potential corrosion inhibition properties toward the Fe(110) and Cu(111) surfaces. The compounds investigated include coumarin (2H-chromen-2-one, 1), furanocoumarin (7H-furo[3,2-g]chromen-7-one, 2), dihydrofurano coumarin (2,3-dihydro-7H-furo[3,2-g]chromen-7-one, 3), pyrano coumarin-linear type (8,8-dimethyl-2H,8H-pyrano[3,2-g]chromen-2-one, 4), pyrano coumarin-angular type (8,8-dimethyl-2H,8H-pyrano[2,3-f]chromen-2-one, 5), bicoumarin (3,3'-methylenebis(2H-chromen-2-one), 6), and phenyl coumarin (4-phenyl-2H-chromen-2-one, 7). The findings suggest that the bicoumarin derivative 6 exhibits the lowest adsorption energy with the Fe(110) surface, while the same energy absolute value is about two times lower for the Cu(111) surface. This is due to the formation of a planar configuration of a molecule of 6 on the metal surfaces with the participation of both coumarin fragments upon interacting with the Fe(110) surface, while one coumarin fragment interacts with the Cu(111) surface. Density functional theory (DFT) calculations were employed to study the electronic properties of the coumarin derivatives. The specific computational method used was B3LYP, a hybrid functional that combines with the 6-311 + + G(d,p) basis set. Each coumarin derivative was first subjected to a geometry optimization to find the most stable molecular structure. Electronic properties, dipole moments, and molecular electrostatic potential surfaces were calculated. The Monte Carlo simulations were used to model the adsorption behavior of the coumarin derivatives on metal surfaces, namely, Fe(110) and Cu(111). These simulations allowed to visualize interaction of the studied molecules with the metal surfaces, which is crucial for their function as corrosion inhibitors. The present study provides a comprehensive understanding of the corrosion inhibition potential of the applied coumarin derivatives. The insights gained from these methods can inform the development of effective, sustainable corrosion inhibitors that are both environmentally friendly and highly efficient.

Synthesis, crystal structure, theoretical calculations, and corrosion study of thiazine[1,5]benzodiazepine

A derivative of 1,5-benzodiazepine, specifically 2-methyl-6-phenyl-2,3-dihydro-1H-[1,3]thiazino[3,2-a]-1,5-benzodiazepin-1-one (TBD), was synthesized by a cyclization [3 + 3] reaction involving the 4-phenyl-1,3-dihydro-2H-1,5-benzodiazepine-2-thione and methacryloylchloride. The structure of TBD was characterized through various spectroscopic methods, including FT-IR, 1H NMR, 13C NMR, and HRMS, also it was confirmed by X-ray analysis. The corrosion inhibitory effectiveness of TBD for mild steel (MS) in 1 M HCl acid was inspected by the exploitation of electrochemical impedance spectroscopy (EIS) and potentiodynamic techniques. Monte Carlo (MC) simulations were employed to study the adsorption behavior of TBD on the Fe (110) surface, providing insights into its inhibitory efficiency against MS corrosion. The simulations were also utilized to calculate the energy of adsorption of the inhibitor onto MS. A comprehensive theoretical investigation, employing density functional theory (DFT) at the B3LYP/6–311 G (d,p) level, was carried out to validate the experimental findings regarding the inhibition properties of the synthesized product and to elucidate the corrosion inhibition mechanism.

Synthesis of furanotriterpenoids from betulin and evaluation of Tyrosyl-DNA phosphodiesterase 1 (Tdp1) inhibitory properties of new semi-synthetic triterpenoids

For the first time, a synthetic route for preparing lupane and oleanane derivatives with a hydrogenated furan ring as a cycle A of triterpene scaffold is described. Most of the synthesized compounds, furanoterpenoids and their synthetic intermediates, were non-toxic against the tested cancer and non-cancerous cell lines, and evinced significant inhibitory activity with IC50 1.0–9.0 μM in the tyrosyl-DNA phosphodiesterase 1 (Tdp1) inhibition test. Lupane derivatives – 1-oxime 7, 1,10-seco-hydroxynitrile 11 and furanoterpenoid 14 – were selected as those expected to be the most promising compounds. The results of molecular modeling evinced the strongest binding of compound 11 to the active site of Tdp1 compared to the reference drug. Simultaneously, only compound 11 at subtoxic concentration (10 μM) produced a synergetic effect on the topotecan activity against HeLa-V cells.

From antibiotic to antiviral: computational screening reveals a multi-targeting antibiotic from Streptomyces spp. against Nipah virus fusion proteins.

Nipah Virus is a re-emerging zoonotic paramyxovirus that poses a significant threat to both swine industry and human health. The pursuit of potential antiviral agents with both preventive and therapeutic properties holds promise for targeting such viruses. To expedite this search, leveraging computational biology is essential. Streptomyces is renowned for its capacity to produce large and diverse metabolites with promising bioactivities. In the current study, we conducted a comprehensive structure-based virtual screening of 6524 Streptomyces spp. metabolites sourced from the StreptomeDB database to evaluate their potential inhibitory effects on three Nipah virus fusion (NiVF) protein conformations: NiVF pre-fusion 1-mer (NiVF-1mer), pre-fusion 3-mer (NiVF-3mer), and NiVF post-fusion (NiVF-PoF). Prior to virtual screening, the drug-likeness of Streptomyces spp. compounds was profiled using ADMET properties. From the 913 ADMET-filtered compounds, the subsequent targeted and confirmatory blind docking analysis revealed that S896 or virginiamycin M1, a known macrolide antibiotic, showed a maximum binding affinity with the NiVF proteins, suggesting a multi-targeting inhibitory property. In addition, the 200-ns molecular dynamics simulation and MM/PBSA analyses revealed stable and strong binding affinity between the NiVF-S896 complexes, indicating favorable interactions between S896 and the target proteins. These findings suggest the potential of virginiamycin M1, an antibiotic, as a promising multi-targeting antiviral drug. However, in vitro and in vivo experimental validations are necessary to assess their safety and efficacy.

Moringa oleifera flowers: insights into their aroma chemistry, anti-inflammatory, antioxidant, and enzyme inhibitory properties

BackgroundMoringa oleifera is a highly nutritious plant widely used in traditional medicine.ResultsThe aroma constituents present in the fresh flowers of M. oleifera versus the hydrodistilled oil and hexane extract were studied using GC-MS. Aldehydes were the major class detected in the fresh flowers (64.75%) with E-2-hexenal being the predominant component constituting > 50%. Alkane hydrocarbons, monoterpenes, and aldehydes constituted > 50% of the hydrodistilled oil, while alkane hydrocarbons exclusively constitute up to 65.48% of the hexane extract with heptacosane being the major component (46.2%). The cytotoxicity of the hexane extract was assessed on RAW 264.7 macrophages using the MTT assay which revealed no significant cytotoxicity at concentrations of 1 µg/mL and displayed IC50 value at 398.53 µg/mL as compared to celecoxib (anti-inflammatory drug) with IC50 value at 274.55 µg/ml. The hexane extract of Moringa flowers displayed good anti-inflammatory activity through suppression of NO, IL-6, and TNF-α in lipopolysaccharide-induced RAW 264.7 macrophages. The total phenolic and flavonoid content in the hexane extract was found to be 12.51 ± 0.28 mg GAE/g extract and 0.16 ± 0.01 mg RuE/g extract, respectively. It displayed moderate antioxidant activity as indicated by the in vitro DPPH, ABTS, CUPRAC, FRAP, and phosphomolybdenum (PBA) assays. No metal chelating properties were observed for the extract. The enzyme inhibitory potential of the hexane extract was evaluated on acetyl- and butyrylcholinesterases (for neuroprotective assessment), α-amylase and α-glucosidase (for antihyperglycemic assessment), and tyrosinase (for dermoprotective assessment) revealing promising results on cholinesterases, tyrosinase, and α-glucosidase.ConclusionOur findings suggested that M. oleifera leaves can be considered as a multidirectional ingredient for preparing functional applications.Graphical abstract

Assessing the anti-corrosive properties of 2,6-bis-furan-2ylmethylene-cyclohexanone as a carbon steel inhibitor in 0.5M HCl solution

This study investigated the effectiveness of 2, 6-bis-furan-2ylmethylene-cyclohexanone as a corrosion inhibitor for carbon steel in a 0.5 M HCl solution through a combination of experimental and theoretical methodologies. Firstly, the study employs weight loss analysis, revealing that the presence of 0.10 ppm of the inhibitor leads to a significant inhibition efficiency (IE) of 93.40 % against corrosion in acidic conditions. Polarization studies further elucidate the inhibitor's role, indicating its function as a cathodic inhibitor and its influence on the corrosion kinetics of carbon steel. Moreover, alternating current impedance spectra are analysed to gain insights into the electrical behaviour of the protective film formed by the inhibitor and its consequent impact on the corrosion resistance of carbon steel. The composition of this protective film, comprising both carbon steel and 2, 6-bis-furan-2ylmethylene-cyclohexanone was confirmed using advanced imaging techniques such as scanning electron microscopy (SEM) and atomic force microscopy (AFM). In addition to experimental investigation, a theoretical approach was also employed using Density Functional Theory (DFT) to predict the behaviour of the inhibitor at the molecular level on the surface of carbon steel. This theoretical framework facilitates a deeper understanding of the interactions between inhibitor molecules and the carbon steel surface, offered insights into the mechanisms underlying the corrosion inhibition process. By utilizing quantum chemical calculations, the study aims to elucidate the inhibitory properties of 2,6-bis-furan-2ylmethylene-cyclohexanone against corrosion of carbon steel, thereby contributing to the development of effective corrosion inhibition strategies.

Metabolomic Profiles and Biopharmaceutical Properties of Petrosimonia brachiata and P. nigdeensis from Turkey.

Halophytic plants possess a huge range of active constituents and medicinal benefits. In this study, extracts (water, ethanol, ethyl acetate, dichloromethane, and n-hexane) of two halophytes of the genus Petrosimonia (P. brachiata and P. nigdeensis) were investigated for their phytochemical profiles and pharmacological properties. The phytochemical profiles of both species were investigated using an untargeted metabolomics approach based on high-resolution mass spectrometry. The two species show different polyphenolic profiles and these are influenced by the different extraction solvents used. The same extracts were used for different bioactivity assays. The results show that all extracts yielded total flavonoid and phenolic contents of 11.14-24.22 mg GAE/g and 3.15-22.03 mg RE/g, respectively. While extracts of both species demonstrated a radical scavenging ability in the ABTS assay (16.12-98.02 mg TE/g), only the polar and moderately polar extracts (water, ethanol, and ethyl acetate) showed scavenging potential in the DPPH assay (4.74-16.55 mg TE/g). A reducing potential was also displayed by all extracts in the CUPRAC and FRAP assays (26.02-80.35 mg TE/g and 31.70-67.69 mg TE/g, respectively). The total antioxidant capacity of the extracts ranged from 0.24 to 2.17 mmol TE/g, and the metal chelating activity ranged from 14.74 to 33.80 mg EDTAE/g. The water extracts possessed a higher metal chelating power than the other extracts. All extracts acted as inhibitors of acetylcholinesterase (0.16-3.85 mg GALAE/g) and amylase (0.11-1.28 mmol ACAE/g). Moreover, apart from the water extracts, the other extracts also showed anti-butyrylcholinesterase activity (0.73-2.86 mg GALAE/g), as well as anti-tyrosinase (36.74-61.40 mg KAE/g) and anti-glucosidase (2.37-2.73 mmol ACAE/g) potential. In general, the water extracts were found to be weak inhibitors of the tested enzymes, while the ethanol extracts mostly showed an inhibitory effect. The obtained findings revealed the antioxidant and enzyme inhibitory properties of these two species and demonstrated that the solvent type used affected the pharmacological properties of the extracts and hence, can be useful to further investigate the active constituents yielded in the extracts and understand the mechanisms involved.