Study of Cellulose Dissolution in ZnO/NaOH/Water Solvent Solution and Its Temperature-Dependent Effect Using Molecular Dynamics Simulation.

Cellulose is a biopolymer with numerous advantages that make it an ecological, economical, and high-performing choice for various applications. To fully exploit the potential of cellulose, it is often necessary to dissolve it, which poses a current challenge. The aqueous zinc oxide/sodium hydroxide (ZnO/NaOH/Water) system is a preferred solvent for its rapid dissolution, non-toxicity, low cost, and environmentally friendly nature. In this context, the behavior of cellulose chains in the aqueous solution of ZnO/NaOH and the impact of temperature on the solubility of this polymer were examined through a molecular dynamics simulation. The analysis of the root means square deviation (RMSD), interaction energy, hydrogen bond curves, and radial distribution function revealed that cellulose is insoluble in the ZnO/NaOH solvent at room temperature (T = 298 K). Decreasing the temperature in the range of 273 K to 268 K led to a geometric deformation of cellulose chains, accompanied by a decrease in the number of interchain hydrogen bonds over the simulation time, thus confirming the solubility of cellulose in this system between T = 273 K and T = 268 K.

Adsorption and Inhibition Mechanisms of New Pyrazole Derivatives for Carbon Steel Corrosion in Hydrochloric Acid Solutions Based on Experimental, Computational, and Theoretical Calculations.

The study aims to synthesize two green pyrazole compounds, N-((1H-pyrazol-1-yl)methyl)-4-nitroaniline (L4) and ethyl 5-methyl-1-(((4-nitrophenyl)amino)methyl)-1H-pyrazole-3-carboxylate (L6), and test their action as corrosion inhibitors for carbon steel (CS) in a 1 M HCl solution. Both chemical and electrochemical methods, namely, gravimetric measurements (WL), potentiodynamic polarization (PDP), and electrochemical impedance spectroscopy (EIS), were used to assess the efficiency of the investigated molecules. DFT calculations at B3LYP/6-31++G (d, p) and molecular dynamics simulation were used to carry out quantum chemical calculations in order to link their electronic characteristics with the findings of experiments. The organic products exhibited good anticorrosion ability, with maximum inhibition efficiencies (IE %) of 91.8 and 90.8% for 10-3 M L6 and L4, respectively. In accordance with PDP outcomes, L6 and L4 inhibitors act as mixed-type inhibitors. Assessment of the temperature influence evinces that both L4 and L6 are chemisorbed on CS. The adsorption of L4 and L6 on CS appears to follow the Langmuir isotherm. Scanning electron microscopy and UV-visible disclose the constitution of a barrier layer, limiting the accessibility of corrosive species to the CS surface. Theoretical studies were performed to support the results derived from experimental techniques (WL, PDP, and EIS).

Alzheimer's disease: In silico study of rosemary diterpenes activities.

The global surge in Alzheimer's disease poses a significant public health concern. In response, we study the efficacy of carnosic acid and related abietane-type diterpenes extracted from rosemary as acetylcholinesterase (AChE) inhibitors. Our analyses, using in silico techniques, encompassed all the compounds within this extract. Through molecular docking, we explored how these compounds interact with the active site of the AChE protein. The docking scores, ranging from -5.560 Kcal/mol to -7.270 Kcal/mol, indicate robust binding affinities. Assessment of the ADME/T (Adsorption, Distribution, Metabolism, Excretion, and Toxicity) properties and pharmacokinetics of these compounds reveal favorable profiles for all the tested substances. These encouraging results suggest the potential of these compounds as candidates for further development to prevent and/or treat Alzheimer's disease. Among these compounds, we find rosmanol as the most likely candidate for further research and clinical trials to validate their efficacy.

Novel benzene sulfonamides with acetylcholinesterase and carbonic anhydrase inhibitory actions.

A series of benzene sulfonamides 15-26 were synthesized and determined for their in vitro and in silico inhibitory profiles toward acetylcholinesterase (AChE) and carbonic anhydrases (CAs). Commercially available 3,4-dimethoxytoluene was reacted with chlorosulfonic acid to furnish benzene sulfonyl chloride derivatives. The reaction of substituted benzene sulfonyl chloride with some amines also including (±)-α-amino acid methyl esters afforded a series of novel benzene sulfonamides. In this study, the enzyme inhibition abilities of these compounds were evaluated against AChE and CAs. They exhibited a highly potent inhibition ability on AChE and -CAs (Ki values are in the range of 28.11 ± 4.55 nM and 145.52 ± 28.68 nM for AChE, 39.20 ± 2.10 nM to 131.54 ± 12.82 nM for CA I, and 50.96 ± 9.83 nM and 147.94 ± 18.75 nM for CA II). The present newly synthesized novel benzene sulfonamides displayed efficient inhibitory profiles against AChE and CAs, and it is anticipated that they may emerge as lead molecules for some diseases including glaucoma, epilepsy, and Alzheimer's disease.

Phytochemical Composition and Pharmacological Activities of Three Essential Oils Collected from Eastern Morocco (Origanum compactum, Salvia officinalis, and Syzygium aromaticum): A Comparative Study.

Throughout history, essential oils have been employed for their pleasing scents and potential therapeutic benefits. These oils have shown promise in various areas, including aromatherapy, personal care products, natural remedies, and even as alternatives to traditional cleaning agents or pest control solutions. The study aimed to explore the chemical makeup, antioxidant, and antibacterial properties of Origanum compactum Benth., Salvia officinalis L., and Syzygium aromaticum (L.) Merr. et Perry. Initially, the composition of the three essential oils, O. compactum (HO), S. officinalis (HS), and S. aromaticum (HC) was analyzed using GC-MS technology, revealing significant differences in the identified compounds. α-thujone emerged as the predominant volatile component in the oils, making up 78.04% of the composition, followed by eugenol, which constituted 72.66% and 11.22% of the HC and HO oils, respectively. To gauge antioxidant capabilities, tests involving DPPH scavenging capacity and total antioxidant capacity were conducted. Antioxidant activity was determined through the phosphomolybdate test and the DPPH• radical scavenging activity, with the HO essential oil displaying significant scavenging capacity (IC50 of 0.12 ± 0.02 mg/mL), similar to ascorbic acid (IC50 of 0.26 ± 0.24 mg/mL). Similarly, the TAC assay for HO oil revealed an IC50 of 1086.81 ± 0.32 µM AAE/mg. Additionally, the oils' effectiveness against four bacterial strains, namely Escherichia coli, Pseudomonas aeruginosa, Staphylococcus aureus, and Listeria monocytogenes, and five fungi, Geotrichum candidum, Aspergillus niger, Saccharomyces cerevisiae, Candida glabrata, and Candida albicans, was tested in vitro. The examined essential oils generally exhibited limited antimicrobial effects, with the exception of HC oil, which demonstrated an exceptionally impressive level of antifungal activity. In order to clarify the antioxidant, antibacterial, and antifungal effects of the identified plant compounds, we employed computational methods, specifically molecular docking. This technique involved studying the interactions between these compounds and established protein targets associated with antioxidant, antibacterial, and antifungal activities.

Moroccan Citrus clementina Peels: Optimization of Pectin Extraction and Determination of Chemical and Functional Properties.

Citrus peels are considered a rich source of valuable biomolecules. Pectin is a polymer of polysaccharide acid and is composed of galacturonic acid monosaccharides. In this study, response surface methodology was used to optimize pectin extraction from Citrus × clementina Hort. ex Tan. (Rutaceae) peels using citric acid as an extraction solvent. The effect of the parameters conditioning the extraction process and pectin yield (pH level, temperature, extraction time, solid/liquid ratio, and raw material particle size) was investigated using a Box-Behnken design. The quality of the extracted pectin was assessed both chemically (moisture, ash, protein, and carbohydrate content) and functionally (gelling power and emulsifying activity). According to the screening experiment, the pH level, temperature, and particle size were the main factors influencing the pectin yield. The adjusted mathematical model enabled us to plot response surfaces in order to determine the optimal extraction conditions. The highest production yield of pectin (26.6%) was obtained at the optimal conditions of pH = 1.5, temperature = 100 °C, and particle size = 0.1 mm for an extraction time of 30 min. Compared to the predicted value of 26.6%, the experimental extraction yield of C. clementina was about 21.4% of pectin. Concerning the functional properties, the extracted pectin had a high gelling power of 164 ° SAG and an emulsifying activity of 38.5%.

Essential Oil of Lavandula officinalis: Chemical Composition and Antibacterial Activities.

The purpose of this study was to determine the chemical composition of the essential oil of Lavandula officinalis from Morocco using the GC-MS technique and assess the antibacterial effects against seven pathogenic bacteria strains isolated from the food origins of Salmonella infantis, Salmonella kentucky, Salmonella newport, three serotypes of Escherichia coli (O114H8K11, O127K88ac, O127H40K11) and Klebsiella. Tests of sensitivity were carried out on a solid surface using the Disc Diffusion Method. Results showed that E. coli and S.newport were sensitive to Lavandula officinalis essential oil. Minimum inhibitory concentrations (MIC) were determined using the method of agar dilution. The antibacterial results showed that four strains (three serotypes of E. coli, and S. newport) were remarkedly sensitive to Lavandula officinalis essential oil, giving MIC values of 88.7 µg/mL and 177.5 µg/mL. The molecular docking of the main oil products with the E. coli target protein 1VLY, showed that eucalyptol and linalyl acetate bind efficiently with the active site of the target protein. In particular, eucalyptol showed a higher activity than gentamicin used as positive control with a binding energy of -5.72 kcal/mol and -5.55 kcal/mol, respectively.

Recent Advances in Nanoparticle Development for Drug Delivery: A Comprehensive Review of Polycaprolactone-Based Multi-Arm Architectures.

Controlled drug delivery is a crucial area of study for improving the targeted availability of drugs; several polymer systems have been applied for the formulation of drug delivery vehicles, including linear amphiphilic block copolymers, but with some limitations manifested in their ability to form only nanoaggregates such as polymersomes or vesicles within a narrow range of hydrophobic/hydrophilic balance, which can be problematic. For this, multi-arm architecture has emerged as an efficient alternative that overcame these challenges, with many interesting advantages such as reducing critical micellar concentrations, producing smaller particles, allowing for various functional compositions, and ensuring prolonged and continuous drug release. This review focuses on examining the key variables that influence the customization of multi-arm architecture assemblies based on polycaprolactone and their impact on drug loading and delivery. Specifically, this study focuses on the investigation of the structure-property relationships in these formulations, including the thermal properties presented by this architecture. Furthermore, this work will emphasize the importance of the type of architecture, chain topology, self-assembly parameters, and comparison between multi-arm structures and linear counterparts in relation to their impact on their performance as nanocarriers. By understanding these relationships, more effective multi-arm polymers can be designed with appropriate characteristics for their intended applications.

Optimization and modeling of Tramadol hydrochloride degradation by the homogenous photo-Fenton-like system assisted by in situ H2O2 formation.

This study examines the removal efficiency of Tramadol hydrochloride (TR) and mineralization (chemical oxygen demand, COD) by the effective photoinduced Fenton-simulated system under artificial light (UVA). The Box-Behnken design was used to optimize the value of each parameter. The model yielded the following optimal parameters: [TR]0 = 10 mg, ratio ([Oxalate ]0/[Fe3+]0) = 100, initial pH = 2.83, and [Fe3 +]0 = 1.298 mg with effective TR removal (100%) and COD removal efficiency (72.82%). The presence of oxygen has a positive effect by increasing hydrogen peroxide production from 4.36 to 8.12 mg L-1 and by maximizing a change in Fe3+ speciation. The degradation kinetics of ΤR in the oxygen-saturated medium is four times faster than that in the normal aerated medium. The Kapp rate constants increased quickly from 5.72 × 10-2 to 20 × 10-2min-1. The percent COD removal increased to 87.46%, and the final pH increased from 5.31 to 6.23.

Rosmarinus officinalis essential oils from Morocco: new advances on extraction, GC/MS analysis, and antioxidant activity.

The essential oils (EOs) of Rosmarinus officinalis (Ro) are from two cities located in the eastern region of Morocco (Taourirt and Jerrada) were extracted using the steam distillation method in two cooperatives, namely "Belahssan" and "Beni Yaala Zkara", respectively. The chemical composition was determined by gas chromatography coupled with mass spectrometry (GC/MS), in which 1,8-cineole (53.6%), α-pinene (12.3%), and camphor (9.6%) represented the major compounds for essential oil of Rosmarinus officinalis from Taourirt (RoEOT). While, 1,8-cineole (42.3%), α-pinene (11.6%), and camphor (10.5%) were predominant in that of Jerada Rosmarinus officinalis (RoEOJ). The antioxidant activity of the two essential oils was assessed using, the free radical scavenging activity against the DPPH•, the ferric reducing power assay (FRAP), and the ß-carotene bleaching technique.

Pyrazole, imidazole and triazole: In silico, docking and ADMET studies against SARS-CoV-2.

The Coronavirus pandemic, Covid-19 and SARS-Cov-2 put multidisciplinary research by chemists, biologists, pharmacists and theorists necessary and primordial task to find new active biomolecules which will be beneficial for all humanity. The azoles drugs are electronic rich, they should be used with caution, and an understanding of their pharmacokinetic profile, safety, absorption, distribution, excretion, metabolism, toxicity, and drug-drug interaction profiles is important to provide effective and cure therapy. In these objectives and goals, twenty aromatic nitrogen heterocycle compounds were chosen for in silico, docking and AMET studies against SARS-CoV-2. In this paper with respect to the protein S of SARS-CoV-2 properties, the GAUSSIAN 09w program used in the semi-empirical method at the AM1 level with the optimization of the geometry of the structures. Then Toxicity and physicochemical properties were evaluated by AMET. Molecular docking investigations conducted; the binding affinities as well as interactions of the sieve compounds with the SRAS-CoV-2 protein Spike using PyRx software. In general, the preliminary results are fructuous and needs further in vitro testes.

Rosemary as a Potential Source of Natural Antioxidants and Anticancer Agents: A Molecular Docking Study.

Rosmarinus officinalis L. compounds, especially its main polyphenolic compounds, carnosic acid (CA) and rosmarinic acid (RA), influence various facets of cancer biology, making them valuable assets in the ongoing fight against cancer. These two secondary metabolites exhibit formidable antioxidant properties that are a pivotal contributor against the development of cancer. Their antitumor effect has been related to diverse mechanisms. In the case of CA, it has the capacity to induce cell death of cancer cells through the rise in ROS levels within the cells, the inhibition of protein kinase AKT, the activation of autophagy-related genes (ATG) and the disrupt mitochondrial membrane potential. Regarding RA, its antitumor actions encompass apoptosis induction through caspase activation, the inhibition of cell proliferation by interrupting cell cycle progression and epigenetic regulation, antioxidative stress-induced DNA damage, and interference with angiogenesis to curtail tumor growth. To understand the molecular interaction between rosemary compounds (CA and RA) and a protein that is involved in cancer and inflammation, S100A8, we have performed a series of molecular docking analyses using the available three-dimensional structures (PDBID: 1IRJ, 1MR8, and 4GGF). The ligands showed different binding intensities in the active sites with the protein target molecules, except for CA with the 1MR8 protein.

Ultrasonic Clusterization Process to Prepare [(NNCO)6Co4Cl2] as a Novel Double-Open-Co4O6 Cubane Cluster: SXRD Interactions, DFT, Physicochemical, Thermal Behaviors, and Biomimicking of Catecholase Activity.

A novel double-open-cubane (NNCO)6Co4Cl2 cluster with a Co4O6 core was made available under aqua-ultrasonic open atmosphere conditions for the first time. The ultrasonic clusterization of the (3,5-dimethyl-1H-pyrazol-1-yl)methanol (NNCOH) ligand with CoCl2·6H2O salts in ethanol yielded a high-purity and high-yield cluster product. Energy-dispersive X-ray (EDX), Fourier transform infrared (FT-IR), and ultraviolet (UV)-visible techniques were used to elucidate the clusterization process. The double-open-Co4O6 cubane structure of the (NNCO)6Co4Cl2 cluster was solved by synchrotron single-crystal X-ray diffraction (SXRD) and supported by density functional theory (DFT) optimization and thermogravimetric/differential TG (TG/DTG) measurements; moreover, the DFT structural parameters correlated with the ones determined by SXRD. Molecular electrostatic potential (MEP), Mulliken atomic charge/natural population analysis (MAC/NPA), highest occupied molecular orbital/lowest unoccupied molecular orbital (HOMO/LUMO), density of states (DOS), and GRD quantum analyses were computed at the DFT/B3LYP/6-311G(d,p) theory level. The thermal behavior of the cluster was characterized to support the formation of the Co4O6 core as a stable final product. The catalytic property of the (NNCO)6Co4Cl2 cluster was predestined for the oxidation process of 3,5-DTBC diol (3,5-di-tert-butylbenzene-1,2-diol) to 3,5-DTBQ dione (3,5-di-tert-butylcyclohexa-3,5-diene-1,2-dione).

New N-Alkylated Heterocyclic Compounds as Prospective NDM1 Inhibitors: Investigation of In Vitro and In Silico Properties.

A new family of pyrazole-based compounds (1-15) was synthesized and characterized using different physicochemical analyses, such as FTIR, UV-Visible, 1H, 13C NMR, and ESI/LC-MS. The compounds were evaluated for their in vitro antifungal and antibacterial activities against several fungal and bacterial strains. The results indicate that some compounds showed excellent antibacterial activity against E. coli, S. aureus, C. freundii, and L. monocytogenes strains. In contrast, none of the compounds had antifungal activity. Molecular electrostatic potential (MEP) map analyses and inductive and mesomeric effect studies were performed to study the relationship between the chemical structure of our compounds and the biological activity. In addition, molecular docking and virtual screening studies were carried out to rationalize the antibacterial findings to characterize the modes of binding of the most active compounds to the active pockets of NDM1 proteins.

An Insight into All Tested Small Molecules against Fusarium oxysporum f. sp. Albedinis: A Comparative Review

Bayoud disease affects date palms in North Africa and the Middle East, and many researchers have used various methods to fight it. One of those methods is the chemical use of synthetic compounds, which raises questions centred around the compounds and common features used to prepare targeted molecules. In this review, 100 compounds of tested small molecules, collected from 2002 to 2022 in Web of Sciences, were divided into ten different classes against the main cause of Bayoud disease pathogen Fusarium oxysporum f. sp. albedinis (F.o.a.) with structure-activity relationship (SAR) interpretations for pharmacophore site predictions as (δ-···Î´-), where 12 compounds are the most efficient (one compound from each group). The compounds, i.e., (Z)-1-(1.5-Dimethyl-1H-pyrazole-3-yl)-3-hydroxy but-2-en-1-one 7, (Z)-3-(phenyl)-1-(1,5-dimethyl-1H-pyrazole-3-yl)-3-hydroxyprop-2-en-1-one 23, (Z)-1-(1,5-Dimethyl-1H-pyrazole-3-yl)-3-hydroxy-3-(pyridine-2-yl)prop-2-en-1-one 29, and 2,3-bis-[(2-hydroxy-2-phenyl)ethenyl]-6-nitro-quinoxaline 61, have antifungal pharmacophore sites (δ-···Î´-) in common in N1---O4, whereas other compounds have only one δ- pharmacophore site pushed by the donor effect of the substituents on the phenyl rings. This specificity interferes in the biological activity against F.o.a. Further understanding of mechanistic drug-target interactions on this subject is currently underway.

Cellulose Acetate-g-Polycaprolactone Copolymerization Using Diisocyanate Intermediates and the Effect of Polymer Chain Length on Surface, Thermal, and Antibacterial Properties.

The need for biodegradable and biocompatible polymers is growing quickly, particularly in the biomedical and environmental industries. Cellulose acetate, a natural polysaccharide, can be taken from plants and modified with polycaprolactone to improve its characteristics for a number of uses, including biomedical applications and food packaging. Cellulose acetate-g-polycaprolactone was prepared by a three-step reaction: First, polymerization of ε-caprolactone via ring-opening polymerization (ROP) reaction using 2-hydroxyethyl methacrylate (HEMA) and functionalization of polycaprolactone(PCL) by introducing NCO on the hydroxyl end of the HEMA-PCL using hexamethyl lenediisocyanate(HDI) were carried out. Then, the NCO-HEMA-PCL was grafted onto cellulose acetate (using the "grafting to" method). The polycaprolactone grafted cellulose acetate was confirmed by FTIR, the thermal characteristics of the copolymers were investigated by DSC and TGA, and the hydrophobicity was analyzed via water CA measurement. Introducing NCO-PCL to cellulose acetate increased the thermal stability. The contact angle of the unreacted PCL was higher than that of cellulose acetate-g-PCL, and it increased when the chain length increased. The CA-g-PCL50, CA-g-PCL100, and CA-g-PCL200 showed very high inhibition zones for all three bacteria tested (E. coli, S. aureus, and P. aeruginosa).

Synthesis, characterization, reaction mechanism prediction and biological study of mono, bis and tetrakis pyrazole derivatives against Fusarium oxysporum f. sp. Albedinis with conceptual DFT and ligand-protein docking studies.

Twelve heterocyclic compounds were prepared using the condensation of hydroxymethanol pyrazole derivatives with different primary aminesas example 2-aminothiazole and 1-aminobenzotriazole to have a diverse productin good yield up to 97%. Those ligands were tested against Fusarium oxysporum f. sp. Albedinis fungi (BAYOUD Disease) with IC50 = 25.6-33.2 µg/ml. After experiments, theoretical investigations were done as DFT study to know the ligands molecular reactivity and the-ligandprotein- docking study to know the possible binding between the prepared ligands with two biological targets: FGB1 (Fusarium oxysporum Guanine nucleotide-binding protein beta subunitprimary amino acid sequence) and Fophy (Fusarium oxysporum phytase domain enzyme). Of all the obtained results, the experimental ones were well correlated with the theoretical with the most common thing between those compounds is (Nδ--Nδ+) which is the antifungal pharmacophore as proposed pincers for Foa inhibition. From docking studies over FGB1 and Fophy, the ligand 9 has the best binding energy of -6.4872 kcal/mol in FGB1 active site and -5.5282 kcal/mol in Fophy active site, but better correlation with Fophy than FGB1 which is followed by PLIF graph to get that Arg116, Arg120 and Lys336 are the vital amino acids of fophy protein based the study over the chosen active site.

Petra/Osiris/Molinspiration and Molecular Docking Analyses of 3-Hydroxy-Indolin-2-one Derivatives as Potential Antiviral Agents.

BACKGROUND: Studies on the interaction between bioactive molecules and HIV-1 virus have been the focus of recent research in the scope of medicinal chemistry and pharmacology. OBJECTIVE: Investigating the structural parameters and physico-chemical properties of elucidating and identifying the antiviral pharmacophore sites. METHODS: A mixed computational Petra/Osiris/Molinspiration/DFT (POM/DFT) based model has been developed for the identification of physico-chemical parameters governing the bioactivity of 22 3-hydroxy-indolin-2-one derivatives of diacetyl-L-tartaric acid and aromatic amines containing combined antiviral/antitumor/antibacterial pharmacophore sites. Molecular docking study was carried out with HIV-1 integrase (pdb ID: 5KGX) in order to provide information about interactions in the binding site of the enzyme. RESULTS: The POM analyses of physico-chemical properties and geometrical parameters of compounds 3a-5j, show that they are bearing a two combined (O,O)-pockets leading to a special platform which is able to coordinate two transition metals. The increased activity of series 3a-5j, as compared to standard drugs, contains (Osp2,O sp3,O sp2)-pharmacophore site. The increase in bioactivity from 4b (R1, R2 = H, H) to 3d (R1, R2 = 4-Br, 2-OCH3) could be attributed to the existence of π-charge transfer from para-bromo-phenyl to its amid group (COδ---NHδ+). Similar to the indole-based reference ligand (pdb: 7SK), compound 3d forms hydrogen bonding interactions between the residues Glu170, Thr174 and His171 of HIV-1 integrase in the catalytic core domain of the enzyme. CONCLUSION: Study confirmed the importance of oxygen atoms, especially from the methoxy group of the phenyl ring, and electrophilic amide nitrogen atom for the formation of interactions.

Synthesis, biological activity and POM/DFT/docking analyses of annulated pyrano[2,3-d]pyrimidine derivatives: Identification of antibacterial and antitumor pharmacophore sites.

New annulated pyrano[2,3-d]pyrimidine derivatives were synthesized with hydroxyl, methoxy, bromine, nitrile and nitro substituents on its skeleton. The correlated electronic effect of substituents on the magnitude of antibacterial activity was noted. The electron donating substituents (namely; 4-OH, 4-OCH3, 4-Br) and electron withdrawing substituents (4-NO2) on phenyl ring in the pyrano[2,3-d]pyrimidine skeleton exerted different influence on its antimicrobial activity against some Gram-positive and Gram-negative bacteria such as Pseudomonas aureus, E. coli, Staphylococcus aureus, Klebsiella pneumonia and Bacillus cereus. All the pyrano[2,3-d]pyrimidines were characterized by spectroscopic analyses. Antibacterial screening revealed that the presence of heteroaryl, cyano and amino groups on pyrano[2,3-d]pyrimidine skeleton increases its penetrating power on the bacterial cell wall so that the product becomes more biologically active. So the the nature of electron withdrawing or electro-donnor Impact of substituents should be taken in consideration in drug design. Hydrolysis of -CRN to amide restored vital Intramolecular interaction like ortho-nitrophenyl and ONOδ-…NHδ+/amide link, offering a crucial template for antibacterial NH, HO-pharmacophore sites, which ultimately elevated innate antimicrobial profiles. POM combinatorial analysis of tangible electronic contributions due to armed annulated pyrano[2,3-d]pyrimidines concluded their broad antimicrobial activity and viable/prominent drug score index through perspective parameters particularly: inter atomic distance/linkers, steric, electronic, polar parameters, and with a different polarising effect of electron donating/withdrawing environments of substituents. Furthermore, an anti-Kinase pharmacophore site (OCNHCO) was evaluated in continuation of the POM investigations. All synthesized products verified fewer side effects than standard streptomycin, but facile implication in selective cancer media (viz. breast or leucemia still needs to be screened).

New Heterocyclic Compounds: Synthesis, Antioxidant Activity and Computational Insights of Nano-Antioxidant as Ascorbate Peroxidase Inhibitor by Various Cyclodextrins as Drug Delivery Systems.

AIM: The synthesis of seven new antioxidant agents based on the combination of thiazole, pyridine, triazole and pyrazole moieties. The studies of their antioxidant activity using DPPH reduction method. The DFT analysis of the 7 ligands. The docking study was also investigated. The better binding affinity with α-cyclodextrin as best drug delivery system. BACKGROUND: The screening of new antioxidant compounds and find the good mechanism for binding sites, with correlating between experience and computer theory. OBJECTIVES: The DFT analysis of the 7 synthesized ligands.The docking study was also investigated by using the amino acids Ala167 and Arg172. The better binding affinity with α-cyclodextrin as best drug delivery system. METHODS: The studies of their antioxidant activity using DPPH reduction method. RESULTS: Chemistry: synthesis of 7 ligands by condensation reaction with 89% yield. Antioxidant activities using DPPH reduction with a good value IC50=13.05 ± 3.73 µg/ml. Using DFT (EHOMO and ELUMO) and Docking APX with the amino acids Ala167 and Arg172 compared to the ascorbic acid. Correlation between all these properties. α-cyclodextrin as best drug delivery system (better binding affinity than caffeic acid). CONCLUSION: For the drug delivery study, The ACD is best system for all the compounds due to the smallest cavity size which makes the binding affinities favorable and possible to prepare prospective nano-antioxidants.