Antibacterial Inhibitors Research Articles

Complexes of Cd(II) with Nicotinamide, Nitrate, and Oxalate as Mixed Ligands: Synthesis, Characterization, and Biological Activity

Three complexes of Cd(II), [Cd(NA)₂(NO₃)₂(H₂O)₂] (1), [Cd(NA)₂(NO₃)₂(H₂O)₂]·2NA (2), and [Cd(ox)(NA)(H₂O)]·H₂O (3) (NA = nicotinamide, ox = oxalate) were synthesized and characterized. Complexes (1) and (2) are mononuclear, while complex (3) is a bidimensional polymeric coordination compound, with oxalate anions bridging metal ions in two different ways: µ₂ bis-bidentate chelating manner and µ₄ bis-bidentate bis-monodentate manner. The stereochemistry of Cd(II) in compounds (1) and (3) is a distorted pentagonal bipyramid, while in compound (2) it is a regular octahedron. Complexes (1) and (2) demonstrated significant activity against Enterococcus faecalis and Escherichia coli, showcasing their potential as effective antibacterial agents and inhibitors of microbial adhesion. The complexes were characterized by means of single-crystal X-ray diffraction, elemental analysis, FTIR (all complexes), 1H NMR, 13C NMR, fluorescence spectroscopy, and antimicrobial activity (complexes (1) and (2)).

Perturbation-Theory Machine Learning for Multi-Objective Antibacterial Discovery: Current Status and Future Perspectives

Antibacterial drugs (commonly known as antibiotics) are essential for eradicating bacterial infections. Nowadays, antibacterial discovery has become an imperative need due to the lack of efficacious antibiotics, the ever-increasing development of multi-drug resistance (MDR), and the withdrawal of many pharmaceutical industries from antibacterial discovery programs. Currently, drug discovery is widely recognized as a multi-objective optimization problem where computational approaches could play a pivotal role, enabling the identification of novel and versatile antibacterial agents. Yet, tackling complex phenomena such as the multi-genic nature of bacterial infections and MDR is a major disadvantage of most of the modern computational methods. To the best of our knowledge, perturbation-theory machine learning (PTML) appears to be the only computational approach capable of overcoming the aforementioned limitation. The present review discusses PTML modeling as the most suitable cutting-edge computational approach for multi-objective optimization in antibacterial discovery. In this sense, we focus our attention on the development and application of PTML models for the prediction and/or design of multi-target (multi-protein or multi-strain) antibacterial inhibitors in the context of small organic molecules, peptide design, and metal-containing nanoparticles. Additionally, we highlight future applications of PTML modeling in the context of novel drug-like chemotypes with multi-protein and/or multi-strain antibacterial activity.

Structural and topological analysis of thiosemicarbazone-based metal complexes: computational and experimental study of bacterial biofilm inhibition and antioxidant activity

The structural and electronic behavior of thiosemicarbazone (TSC)-based metal complexes of Mn (II), Fe (II), and Ni (II) have been investigated. The synthesized metal complexes were characterized using elemental analysis, magnetic susceptibility, molar conductivity, FTIR, and UV–Vis spectroscopy, the computational path helped with further structural investigation. The solubility test on the TSC and its complexes revealed their solubility in most organic solvents. DFT computational analysis was performed, and quantum reactivity parameters of the octahedral optimized complexes were calculated to describe the reactivity via the stability states of the synthesized complexes. FMOs map was generated to confirm similar findings and MEP analysis was applied to elaborate the important electrophilic and nucleophilic sites on the studied surfaces. Also, other important topological analyses such as electron localization function and reduced density gradient, to establish the favorable noncovalent interactions, were studied. In silico molecular docking approach was studied against the gram-positive bacteria Bacillus cereus to predict the potent inhibition behavior of the studied complexes. The findings summarized the inhibition prediction of the most interactive [NiL2Cl2], then [FeL2Cl2] complexes as confirmed by the binding energy values (− 7.1 kacl/mol and − 6.4 kacl/mol, respectively). Another In silico results, with gram-positive bacteria (S. aureus), estimated similar results of the experimental finding, where [MnL2Cl2] (− 9.2 kcal/mol) is the more effective predicted antibacterial inhibitor. Fluorescence microscopy was used to examine the inhibition of bacterial biofilm, and the DPPH assay was used to measure antioxidant activity, followed by an understanding of the behavior of the current complexes toward free radicals’ removal. The findings observed less aggregated bacterial strains covered with the studied complexes leading to less dense biofilm covering.

Evaluating efflux pump inhibition in Staphylococcus aureus 1199B strain using thiadiazine-derived compounds: Invitro and in silico approaches.

Thiadiazines are heterocyclic compounds known for some pharmacological activities. However, the ability of these compounds and their derivatives to act as antibacterial agents and inhibitors of the efflux system in resistant bacteria remains unknown. This study aims to evaluate the antibacterial and NorA efflux pump inhibitory activities of thiadiazine-derived compounds (IJ14, IJ15, IJ16, IJ17, IJ18, IJ19, and IJ20) against the Staphylococcus aureus 1199B strain. Minimum Inhibitory Concentration (MIC) tests and antibacterial activity assessment through NorA efflux system inhibition were performed using microdilution assays in 96-well plates. Additionally, ethidium bromide (EtBr) fluorescence emission assays were conducted to evaluate efflux system inhibition. The methodology revealed that the IJ17 and IJ20 compounds presented MIC values of 256 and 597.3μg/mL, respectively. The efflux pump inhibition assessment using the microdilution method showed significant results for all compounds, which also increased the fluorescence rates emitted by EtBr. Consequently, thiadiazine-derived compounds exhibit promising results in targeting a key bacterial resistance mechanism, underscoring the need for further studies, such as molecular tests, to evaluate their mechanism of action and clarify the feasibility and efficacy of these compounds as antibacterial agents.

Effect of 8-Oxo-1,N6-Ethenoadenine Derivatives on the Activity of RNA Polymerases from SARS-CoV-2 and Escherichia coli

Bacterial and viral RNA polymerases are promising targets for the development of new transcription inhibitors. One of the potential blockers of RNA synthesis is 7,8-dihydro-8-oxo-1,N6-ethenoadenine (oxo-εA), a synthetic compound that combines two adenine modifications: 8-oxoadenine and 1,N6-ethenoadenine. In this study, we synthesized oxo-εA triphosphate (oxo-εATP) and showed that it could be incorporated by the RNA-dependent RNA polymerase of SARS-CoV-2 into synthesized RNA opposite template residues A and G in the presence of Mn2+ ions. Escherichia coli RNA polymerase incorporated oxo-εATP opposite A residues in the template DNA strand. The presence of oxo-εA instead of adenine in the template DNA strand completely stopped transcription at the modified nucleotide. At the same time, oxo-εATP did not suppress RNA synthesis by both RNA polymerases in the presence of unmodified nucleotides. Therefore, the oxo-εA modification significantly disrupts nucleotide base pairing during RNA synthesis by RNA polymerases of different classes, and the corresponding nucleotide derivatives cannot be used as potential antiviral or antibacterial transcription inhibitors.

Assessment and comparison of phytochemical constituents and biological activities of endemic Odonterrhena floribunda (Brassicaceae) from Türkiye

ABSTRACT This study aimed to evaluate the phenolic profile, antioxidant, antibacterial, and antidiabetic properties of ethanolic and methanolic extracts of the different parts of the endemic Odontarrhena floribunda. The antioxidant activities of O. floribunda were determined with 1,1-diphenyl-1-picrylhydrazyl (DPPH) and the copper-reducing antioxidant capacity (CUPRAC) assays. The strongest antioxidant activity was recorded in methanolic root extract (IC50:1.68±0.25 μg/mL) for DPPH and ethanolic root (λ450:0.68±0.20) extract for CUPRAC. Antibacterial activities of the extracts were displayed by the Resazurin Microplate Method (REMA). All plant extracts analyzed demonstrated stronger effects on Acinetobacter baumannii (ATCC 02026) than those of the standard compound. The in vitro α-amylase and α-glucosidase inhibitory of the plant extract were assessed using the Iodine method. Except for the methanol leaf extract, all other extracts showed strong α-glucosidase inhibitory activity (0.88–2.13 mmolTE/g). These results show that this endemic O. floribunda is a potential natural antioxidant, antibacterial, and enzyme inhibitor source.

Design, synthesis, and in vitro biological evaluation of meta-sulfonamidobenzamide-based antibacterial LpxH inhibitors

New antibacterial compounds are urgently needed, especially for infections caused by the top-priority Gram-negative bacteria that are increasingly difficult to treat. Lipid A is a key component of the Gram-negative outer membrane and the LpxH enzyme plays an important role in its biosynthesis, making it a promising antibacterial target. Inspired by previously reported ortho-N-methyl-sulfonamidobenzamide-based LpxH inhibitors, novel benzamide substitutions were explored in this work to assess their in vitro activity. Our findings reveal that maintaining wild-type antibacterial activity necessitates removal of the N-methyl group when shifting the ortho-N-methyl-sulfonamide to the meta-position. This discovery led to the synthesis of meta-sulfonamidobenzamide analogs with potent antibacterial activity and enzyme inhibition. Moreover, we demonstrate that modifying the benzamide scaffold can alter blocking of the cardiac voltage-gated potassium ion channel hERG. Furthermore, two LpxH-bound X-ray structures show how the enzyme-ligand interactions of the meta-sulfonamidobenzamide analogs differ from those of the previously reported ortho analogs. Overall, our study has identified meta-sulfonamidobenzamide derivatives as promising LpxH inhibitors with the potential for optimization in future antibacterial hit-to-lead programs.

Phenolic profile, fatty acid and mineral composition with antioxidant, antibacterial, and enzyme inhibitor activities of different extracts from Erodium Cicutarium (L.) L’Hér. consumed as a vegetable in Kilis, Turkey

This study aimed to explore the antioxidant activities, phenolic profile, fatty acid and mineral composition of the different extracts of Erodium cicutarium (L.) L’Hér. consumed as a vegetable in Kilis, Turkey. While catechine hydrate was the most abundant phenolic compounds in methanol, ethanol and diethyl ether extracts, it was chlorogenic acid in the water extract. Looking at the fatty acid profile, the amount of palmitic acid, one of the saturated fatty acids, was found to be high (34.30%), followed by stearic acid (5.10%). Total monounsaturated fatty acids are the second highest fatty acids. Total polyunsaturated fatty acids were determined as the third rank fatty acids. While the amount of linoleic acid, one of the total polyunsaturated fatty acids, was determined as 17.62%, the ratio of linolenic acid was determined as 9.60%. While the most calcium, magnesium and potassium were found among the 9 different mineral substances determined, respectively; the lowest element was found to be nitrogen. Looking at the results, it was determined that the plant is a high source of calcium (1078.503 mg/kg). Inhibitory effects against Pseudomonas aeruginosa ATCC 9027 were observed, with a zone diameter of 5.5 mm and 11 mm in methanol extract and diethyl ether extract, respectively. Ethanol and water extracts of E. cicutarium (L.) L.‘Hér. may be preferred as an alternative natural agent due to their amylase and tyrosinase activities. The results suggested that the E. cicutarium (L.) L.‘Hér. extracts may be useful for food and medicinal applications.

Evaluation of antibacterial, cytotoxicity, and apoptosis activity of novel chromene-sulfonamide hybrids synthesized under solvent-free conditions and 3D-QSAR modeling studies

In this study, eleven novel chromene sulfonamide hybrids were synthesized by a convenient method in accordance with green chemistry. At first, chromene derivatives (1–9a) were prepared through the multi-component reaction between aryl aldehydes, malononitrile, and 3-aminophenol. Then, synthesized chromenes were reacted with appropriate sulfonyl chlorides by grinding method to give the corresponding chromene sulfonamide hybrids (1–11b). Synthesized hybrids were obtained in good to high yield and characterized by IR, 1HNMR, 13CNMR, CHN and melting point techniques. In addition, the broth microdilution assay was used to determine the minimal inhibitory concentration of newly synthesized chromene-sulfonamide hybrids. The MTT test was used to determine the cytotoxicity and apoptotic activity of the newly synthesized compounds against fibroblast L929 cells. The 3D‑QSAR analysis confirmed the experimental assays, demonstrating that our predictive model is useful for developing new antibacterial inhibitors. Consequently, molecular docking studies were performed to validate the findings of the 3D-QSAR analysis, confirming the potential binding interactions of the synthesized chromene-sulfonamide hybrids with the target enzymes. Molecular docking studies were employed to support the 3D-QSAR predictions, providing insights into the binding interactions between the newly synthesized chromene-sulfonamide hybrids and their target bacterial enzymes, thereby reinforcing the potential efficacy of these compounds as antibacterial agents. Also, some of the experimental outcomes supported or conflicted with the pharmacokinetic prediction (especially about compound carcinogenicity). The performance of ADMET predictor results was assessed. The work presented here proposes a computationally driven strategy for designing and discovering a new sulfonamide scaffold for bacterial inhibition.

Computational Insight into the Mechanism of Action of DNA Gyrase Inhibitors; Revealing a New Mechanism.

Discovery of novel antimicrobial agents is in need to deal with antibiotic resistance. Elucidating the mechanism of action for established drugs contributes to this endeavor. DNA gyrase is a therapeutic target used in the design and development of new antibacterial agents. Selective antibacterial gyrase inhibitors are available; however, resistance development against them is a big challenge. Hence, novel gyrase inhibitors with novel mechanisms are required. In this study, the mechanism of action for selected DNA gyrase inhibitors available was carried out through molecular docking and molecular dynamics (MD) simulation. In addition, pharmacophore analysis, density functional theory (DFT) calculations, and computational pharmacokinetics analysis of the gyrase inhibitors were performed. This study demonstrated that all the DNA gyrase inhibitors investigated, except compound 14, exhibit their activity by inhibiting gyrase B at a binding pocket. The interaction of the inhibitors at Lys103 was found to be essential for the binding. The molecular docking and MD simulation results revealed that compound 14 could act by inhibiting gyrase A. A pharmacophore model that consisted of the features that would help the inhibition effect was generated. The DFT analysis demonstrated 14 had relatively high chemical stability. Computational pharmacokinetics analysis revealed that most of the explored inhibitors were estimated to have good drug-like properties. Furthermore, most of the inhibitors were found to be non-mutagenic. In this study, mode of action elucidation through molecular docking and MD simulation, pharmacophore model generation, pharmacokinetic property prediction, and DFT study for selected DNA gyrase inhibitors were carried out. The outcomes of this study are anticipated to contribute to the design of novel gyrase inhibitors.

Antiviral Drug Candidate Repositioning for Streptococcus suis Infection in Non-Tumorigenic Cell Models.

The increasing prevalence of antimicrobial resistance against zoonotic bacteria, including Streptococcus (S.) suis, highlights the need for new therapeutical strategies, including the repositioning of drugs. In this study, susceptibilities of bacterial isolates were tested toward ten different 3-amidinophenyalanine (Phe(3-Am)) derivatives via determination of minimum inhibitory concentration (MIC) values. Some of these protease inhibitors, like compounds MI-432, MI-471, and MI-476, showed excellent antibacterial effects against S. suis. Their drug interaction potential was investigated using human liver microsomal cytochrome P450 (CYP450) measurements. In our work, non-tumorigenic IPEC-J2 cells and primary porcine hepatocytes were infected with S. suis, and the putative beneficial impact of these inhibitors was investigated on cell viability (Neutral red assay), on interleukin (IL)-6 levels (ELISA technique), and on redox balance (Amplex red method). The antibacterial inhibitors prevented S. suis-induced cell death (except MI-432) and decreased proinflammatory IL-6 levels. It was also found that MI-432 and MI-476 had antioxidant effects in an intestinal cell model upon S. suis infection. Concentration-dependent suppression of CYP3A4 function was found via application of all three inhibitors. In conclusion, our study suggests that the potential antiviral Phe(3-Am) derivatives with 2',4' dichloro-biphenyl moieties can be considered as effective drug candidates against S. suis infection due to their antibacterial effects.

Applications of samarium complexes as cytotoxic, bioimaging and DNA interacting agents: a comprehensive review

Abstract Cisplatin coined a term Metallodrug and later a tradition of Metallodrugs was established. Later, severe renal and metabolic toxicities of the platinum based drugs prompted the medicinal chemists to develop new and novel metallotherapeutics with different metal cores. Henceforth, chemists designed the metal complexes based on copper, cobalt, vanadium iron and zinc. These complexes were reported for their antibacterial, anticancer, antidiabetic and enzyme inhibitors. Later, chemists also focused on lanthanide metal ions and resulted in the design of metal complexes for the application of bio imaging cellular studies as well as chemotherapeutic agents. This review throws a light on the recent advances in the development of the samarium complexes as efficient and versatile biological agents. Samarium complexes based on various ligand systems and ancillary ligands have been mentioned in this review stating their biological efficacy and potency against variable cancer cell lines, their DNA interactive behaviour.

Polygonum aviculare L.'s biological Activities: Investigating its Anti-Proliferative, Antioxidant, chemical properties supported by molecular docking study

In this study, two different solvent extracts of Polygonum aviculare L. collected from natural environment were evaluated in terms of their antioxidant properties, antiproliferative properties and interactions of the extract components with proteins, and were addressed in terms of their pharmacological potential and biological activities. The plant was extracted using two different solvents, and its biological activity levels were examined utilizing in vitro antioxidant and antiproliferative (cytotoxicity assay) assays. According to the results obtained, there was a variation in chemical composition between the water and methanol extracts of this plant. While “1,4:3,6-Dianhydro-.alpha.-d-glucopyranose” was determined with 2.78 as the major component of the water extract of the plant, “n-Hexadecanoic acid” was determined with 10.32 in the methanol extract. The antioxidant activity of the plant was evaluated according to both DPPH and ABTS methods. The results obtained in both methods were found to be close to each other. While the antioxidant activity value of the plant remained at a moderate level compared to the standard substance, it was observed that the activity value increased as the concentration increased. When the results were examined in terms of antiproliferative properties of aqueous and methanolic extracts, it was seen that only the water extract was active. In addition, among the molecules identified in the extracts, it was determined by molecular docking calculations that cyclododecane, which is the third most abundant component in the methanol extract, showed the highest biological activity. In the same time, the activities of chemicals found in Polygonum aviculare L. plant extract against a range of proteins, including the crystal structures of the following: bovine xanthine oxidedase (PDB ID: 3NRZ), human peroxiredoxin 5 (PDB ID: 1HD2), antibacterial FabH inhibitors (PDB ID: 4Z8D), estrogen receptor (PDB ID: 1A52), and the BRCT repeat region (PDB ID: 1JNX). Next, the compounds with the highest activity were analyzed for their ADME/T characteristics.

Discovery of Melittin as Triple-Action Agent: Broad-Spectrum Antibacterial, Anti-Biofilm, and Potential Anti-Quorum Sensing Activities.

The development of antibiotic-resistant microorganisms is a major global health concern. Recently, there has been an increasing interest in antimicrobial peptides as a therapeutic option. This study aimed to evaluate the triple-action (broad-spectrum antibacterial, anti-biofilm, and anti-quorum sensing activities) of melittin, a membrane-active peptide present in bee venom. The minimum inhibitory concentration and minimum bactericidal concentration of the melittin were determined using the microdilution method and agar plate counting. Growth curve analysis revealed that melittin showed a concentration-dependent antibacterial activity. Scanning electron microscope analysis revealed that melittin treatment altered the morphology. Confocal laser scanning microscope revealed that melittin increased the membrane permeability and intracellular ROS generation in bacteria, all of which contribute to bacterial cell death. In addition, the crystal violet (CV) assay was used to test the anti-biofilm activity. The CV assay demonstrated that melittin inhibited biofilm formation and eradicated mature biofilms. Biofilm formation mediated by quorum sensing (QS) plays a major role in this regard, so molecular docking and molecular dynamics analysis confirmed that melittin interacts with LasR receptors through hydrogen bonds, and further evaluates the anti-QS activity of melittin through the production of virulence factors (pyocyanin, elastase, and rhamnolipid), exopolysaccharides secretion, and bacterial motility, that may be the key to inhibiting the biofilm formation mechanism. The present findings highlight the promising role of melittin as a broad-spectrum antibacterial, anti-biofilm agent, and potential QS inhibitor, providing a new perspective and theoretical basis for the development of alternative antibiotics.

Promising sponge-derived marine fungi as antibacterial and biofilm inhibitors

Marine organisms, especially sponges, provide many sources of metabolites with various biological activities. Most sponges associate with microbes such as fungi. To solve the problem of sponge availability, it is necessary to isolate compounds from marine-derived fungi due to their feasibility and advantages. This study, thus, highlights that the most prominent genera to produce metabolites active as antibacterials and antibiofilm were Aspergillus, Penicillium, Neosartorya, and Trichoderma. The summarized data of isolated compounds related to antibacterial and antibiofilm activities until 2022 included anthraquinones, sterigmatocystin analogs, hydroxy pyrrolidine alkaloids, helvolic acid derivatives, lactones, prenylated phenylbutyrolactones, citrinin and derivatives, bisthiodiketopiperazine, cyclotetrapeptides, dihydrochromone dimers, amino lipopeptides, furan derivatives, aspiron-derivatives, halogenated metabolites, and alkaloids. Since the biofilm mechanism is very complex, some antibacterial compounds do not necessarily work as antibiofilms. Nevertheless, it can be concluded that compounds produced from sponge-associated fungi have the potential to be developed as new antibacterial and antibiofilm agents although still require further investigation related to the mechanism of actions of the compounds.

Study on structure and molecular scale protection mechanism of green Ce,N-CDs anti-bacterial and anti-corrosive inhibitor

Using l-histidine and cerium nitrate hexahydrate as raw materials, a green and effective carbon dots (Ce,N-CDs) was prepared using hydrothermal synthesis and their structures were confirmed by professional equipment. The anti-bacterial and anti-corrosive behaviors of Ce,N-CDs were systemically evaluated using plate counting method and electrochemical method, respectively. By analysis, the Ce,N-CDs showed a high bacterial inhibition efficiency for Escherichia coli (E. coli), which was up to 94.27 %. Compared with N-doping carbon dots (N-CDs), the Ce,N-CDs exhibited an excellent anti-corrosive ability. At 200 mg/l, its corrosion inhibition efficiency (IE) for Cu was higher than 90 % at different environment temperatures (308, 318, 323 K), and the corrosion rate (WL) was sharply reduced. This was attributed to the presence of N–Cu bond and the formation of Ce-containing passive film. The Ce-containing passive film could block the erosion of aggressive ions. The N–Cu bond could facilitated the chemical adsorption on Cu surface, which was confirmed by quantum chemistry (QC) and molecular dynamics (MD).

Pengaruh Konsentrasi Ekstrak Biji Kakao Terhadap Diameter Zona Bening Pada Bakteri Streptococcus Mutans

Cocoa beans can inhibit the growth of pathogenic bacteria such as Streptococcus Mutans. Utilization of cocoa bean extract as an anti-bacterial inhibitor containing chemical compounds extracted in simplicia aims to increase the content in the form of alkaloids, flavonoids, tannins, saponins and polyphenols. Streptococcus Mutans is a gram-positive facultative anaerobic coccus that is usually found in the human oral cavity and one of the causes of tooth decay or cariogenic bacteria capable of creating an acidic atmosphere in the mouth and can metabolize carbohydrates. This paper describes the effect of the concentration of cocoa bean extract on the diameter of the clear zone of Streptococcus Mutans bacteria. The antibacterial test was carried out using the Mueller Hinton Agar (MHA) method, samples of cocoa bean extraction were prepared by maceration method with varying concentrations of 2.5% to 12.5% ​​at 2.5% intervals. With an interval of three hours, measurements were carried out for 48 hours of observation. The results showed that the greater the concentration of cocoa bean extract, the larger the diameter of the clear zone, with the smallest diameter (8.44 ± 1.61) mm (for a concentration of 2.5%) and the largest diameter (9.70 ± 1.66) mm (for a concentration of 12.5%).

T5S1607 identified as a antibacterial FtsZ inhibitor：Virtual screening combined with bioactivity evaluation for the drug discovery

Due to antibiotic overuse, many bacteria have developed resistance, creating an urgent need for novel antimicrobial agents. It has been established that the filamentous temperature-sensitive mutant Z (FtsZ) of the bacterial cell division protein is an effective and promising antibacterial target. In this study, the optimal proteins were assessed by early recognition ability and the processed compound libraries were virtually screened using Vina. This effort resulted in the identification of 14 potentially active antimicrobial compounds. Among them, the compound T5S1607 demonstrated remarkable antibacterial efficacy against Bacillus subtilis ATCC9732 (MIC = 1 μg/mL) and Staphylococcus aureus ATC5C6538 (MIC = 4 μg/mL). Furthermore, in vitro experiments demonstrated that the selected compound T5S1607 rapidly killed bacteria and induced FtsZ protein aggregation, preventing bacterial division and leading to bacterial death. Additionally, cell toxicity and hemolysis experiments indicate that compound T5S1607 exhibits minimal toxicity to LO2 cells and shows no significant hemolytic effects on mammalian cells in vitro at the MIC concentration range. All the results indicate that compound T5S1607 is a promising antibacterial agent and a potential FtsZ inhibitor. In conclusion, this work successfully discovered FtsZ inhibitors with good activity through the virtual screening drug discovery process.

Green Synthesis of New Heterocyclic Surfactant Compounds by Multicomponent Reactions and Their Antibacterial and Corrosion Inhibitor, Study on Carbon Steel Alloy in Acid Media 2 M HCl

Heterocyclic 1,4-di(1,3,5-dithiazinan-5-yl)benzene (D) and two heterocyclic-cationic Gemini surfactant 5,5'-(1,4-phenylene)bis(5-decyl-1,3,5-dithiazinan-5-ium)bromide (E) and 5,5'-(1,4-phenylene)bis(5-tetradecyl-1,3,5-dithiazinan-5-ium)bromide (F) were prepared and identified by FTIR, 1H-NMR spectroscopies, and GC–MS. Then, they were tested as corrosion inhibitors against carbon steel corrosion in 2.0 M aggressive HCl medium at 25 and 50 °C. They have different carbon chain tails, i.e., E (10 carbons), and F (14 carbons). These new heterocyclic and surfactant categories as corrosion inhibitors. The corrosion process has been studied electrochemically (Tafel Plot). The inhibition efficiency clarified that the decrease in IE(%) is in the order of F > E > D. The biological activity of compounds D and F was investigated using the aforementioned drilling procedure with a cork drill. At a dosage of 3000 mcg/mL, the biological action of compound D demonstrated effective resistance against the two types of negative bacteria. The cation has a diameter of 20 mm against E. coli and 19 mm against S. epidermis bacteria. At the same concentration, the chemical F is solely effective against E. coli with an inhibition diameter of 14 mm.

Synthesis, solvation effects, spectroscopic, chemical reactivity, topological analysis and biological evaluation of 4-chloro-N-(2, 6-dichlorobenzylidene) benzohydrazide

Being of the benzohyrazide derivatives, the molecule in consideration is quite significant in the pharmaceutical industry. In the present article, a novel compound has been synthesized and compared between the theoretical and experimental characterization such as FT-IR, UV–Vis and NMR techniques were employed. The quantum simulation studies (DFT) have been discussed for a higher basis set as B3LYP/6–311++G(d,p). Molecular vibrational assignments, chemical and electronic characteristics of 4-chloro-N -(2,6-dichlorobenzylidene) benzohydrazide (4CNB) were performed. The potential energy surface, geometrical optimization, wave numbers, and electronic structure stability were calculated by density function theory (DFT) through a higher basis set. The spectral characterizations of the molecule have been correlated with the observed spectrum. The chemical property of frontier orbital theory (FMO’s) and electron-hole excitation analysis (D-index, Δr index,t index and excited states) for the different solvents such as DMSO, Chloroform, water and methanol were analysed. The DOS and orbital overlap functions were investigated. The stability of the structure, electrophilic and nucleophilic attacks for the different solvents, intra molecular analysis through NBO,molecular electrostatic potential(MEP) and local descriptors such as Fukui function (f+, f-, f0), topological analyses were performed and discussed. Molecular docking studies were performed by Auto-dock software to establish the information about the interactions between the antifungal and antibacterial inhibitor and lest binding energy is observed for Candida glabrata (−7.50 kcal/mol) protein.