Zinc Compounds Research Articles

Effective wound healing agents based on N-alkenylimidazole zinc complexes derivatives: future prospects and opportunities

Introduction: The therapeutic effect of commercially available domestic and foreign drugs for the treatment of various skin injuries is far from optimal. These drugs have no universal effects, but cause pronounced side reactions. There is a clear demand for development of innovative wound-healing drugs with antimicrobial properties, which increase the natural protective function of the skin. Pharmaceutical compounds with zinc nanoparticles have been increasingly recognized as a promising therapeutic direction. These drugs can easily penetrate into damaged tissues and stimulate metabolic processes. Zinc complexes with imidazole derivatives are of a particular interest. Imidazole acts as a structural fragment of many natural physiologically active compounds, thus providing targeted delivery of this essential trace element into the wound for inclusion in the multicascade mechanism of wound healing. The aim of the study: to provide experimental evidence for effects of recently developed zinc complexes with N-alkenylimidazole as wound healing agents. Materials and Methods: Wound-healing effects of six 1% gels containing distinct N-alkenylimidazole zinc complexe derivatives based on the Na-carboxymethylcellulose (Na-CMC) were comparatively studied in 128 outbred white rats of both genders. The Na-CMC-based Zinc Sulfate 1% gel, Methyluracil and Solcoseryl served as reference drugs. After performing the local tolerance study of zinc complexes, linear and planar sterile wounds of comparable size were inflicted in anesthetized animals. The degree of healing was evaluated on the day 8 and day 28 after the treatment start by wound sizes and histological examination of inflammatory response, epithelization, granulation tissue, angiogenesis, and necrosis. The skin microcirculation system was evaluated using the laser Doppler Flowmetry (LDF), whereby the blood flow indicators were recorded 30 and 60 minutes after intraperitoneal administration of the trial compound. The antimicrobial activity of the zinc compounds was determined in vitro by means of their minimum inhibitory concentration suppressing the bacteria and fungi growth using the double serial dilution method in liquid culture media. The statistical data processing was performed using the Statistica 12 software package. Results and Discussion: In the linear wound model, all animals treated with either of six experimental zinc compounds showed almost complete reduction in wound size (92-100%, p<0.05) on the day 8, significantly exceeding the wound healing in the control animals (reduction by 67-88 %, p<0.05) and effects of the reference drugs (reduction by 83-86%, p<0.05). In the planar wound model, the most significant wound healing effect was reached by using the gel containing N-isopropenylimidazole zinc diacetate (encoded as Pilim-1). The respective histological examination showed signs of complete epithelialization, absence of destructive changes in the epidermis, restoration of skin appendages and presence of mature granulation tissue. Intraperitoneal Pilim-1 administration at a dose of 20 mg/kg improved microcirculation in the rat skin, as judged by significant effects on perfusion and the amplitudes of the isolated rhythms of the LDF-gram. In addition, Pilim-1 exerted a moderate bacteriostatic and fungistatic activity, which was 2 times greater than the antimicrobial activity of Metronidazole. Conclusion: Topical application of gels containing 1% N-alkenylimidazole zinc complex derivatives accelerates the healing of uninfected linear and planar wounds in comparison with the established reference drugs. The Pilim-1 zinc compound exhibited the most pronounced therapeutic effect. The observed in vitro antimicrobial action of Pilim-1 is of further interest for potential implications in treatment of infected skin wounds. The regenerative effect of this substance opens prospects for development of new drugs with improved wound healing properties.

Host–guest interactions in the solid state structure of a zinc(II) compound with a protonated diamine and DFT study

In this manuscript we report the synthesis of a new zinc(II) compound, [H3NC2H4NH3][ZnLCl]2⋅2DMSO {H2L = N,N’-bis-(3-ethoxysalicylidene)-1,2-diaminoethane}, characterized by elemental and spectral analysis. This structure has been confirmed by single crystal X-ray diffraction study. The complex may be considered as a supramolecular aggregate, where host–guest interactions are operating between two [ClZnL]− moieties acting as hosts and [H3N(CH2)2NH3]2+ species acting as guest. The theoretical DFT study is devoted to evaluate the H-bonding interactions in solid state structure of the complex. The computed MEP at the O4 cavity is significantly more negative than at the chlorido ligand supporting location of the ammonium groups of the di-cation in the solid state. The combination of QTAIM and NCIplot analysis is helpful to disclose the importance of additional CHO contacts in addition to the strong NHO interactions to the inclusion of the [H3N(CH2)2NH3]2+ di-cation in the O4 compartments of two [ClZnL]− moieties.

Tailoring epoxy coating with acetoxime derivative of zinc for advanced anticorrosive performance on mild steel: experimental and computational insights.

In this work, the corrosion inhibitive effect of acetoxime derivative of zinc chloride, (ZnCl2.2HON=C(CH3)2) (ZA), was investigated on mild steel in epoxy/polyamide coating. ZA was used to modify diglycidyl ether of bisphenol A (DGEBA) to yield novel anticorrosive coating (epoxy-ZA) with excellent barrier characteristic. The dispersal of ZA may lead to the formation of Zn-O-C and O-Zn-O linkages in the polymer framework which act as inorganic fillers producing a dense structure of hybrid coating. In electrochemical findings, electrochemical impedance spectroscopy (EIS) and Tafel polarization (TP) indicate higher protection efficiency for epoxy-ZA coatings (99.99 and 99.93 % for EIS and TP, respectively) as compared to others. Using surface analysis and electrochemical data, it was concluded that an inhibition synergy was developed when ZA was taken instead of acetoxime or zinc chloride (ZC) alone in the coating formulation. Fourier transform infrared (FT-IR) was used to investigate epoxy interaction with zinc compounds and scanning electron microscopy (SEM) was used to investigate morphology of the samples. To reinforce the experimental results, reactivity of crosslinked epoxy and epoxy-ZA coatings with metallic surface was also explored using density functional theory (DFT) with basis set B3LYP/6-311G(d,p) and molecular dynamics (MD) methods by using Forcite module. Modification of epoxy with ZA enhances its interaction with steel surface in dry as well as in wet conditions as indicated by the adhesion energy calculated by MD simulations.

Comparison of the effectiveness of immobilization of cations on the surface of a polymer carrier in order to use the resulting composition in the technology of bakery products

In regions with an identified imbalance of nutrients necessary for life, the development and optimization of recipes for flour products is relevant. Basically, enrichment is carried out by adding a solution of the necessary component to a dish or enriching food components at the growth stage. In order to increase the safety of the introduced phase, the fixation was carried out by physical immobilization on the surface of biopolymer spouts. The elements were magnesium, zinc and nickel. Natural sorbents chitosan and cellulose were chosen as carriers. The solutions of the compounds of the elements were mixed with the carriers for 30 minutes, after which they were infused for 24 hours. The resulting composition was filtered out and based on the difference in the concentration of the initial solutions with respect to the filtrate, a conclusion was formed about the effectiveness of the immobilization process. As a result of the determination, the successful fixation of a zinc and nickel compound on the chitosan surface was established. Cellulose demonstrated weak retention of immobilized components. The reason for this is the weak mechanical strength of the selected conditions. Based on the results of the study, conclusions were formed about the effectiveness of the selected carriers.

Environmental aging and biodegradation of tire wear microplastics in the aquatic environment

Tire wear microplastics (TWM) are formed by friction between tires and road surfaces during driving and they belong among the most abundant microplastics in the environment. However, the information about their fate in the environment is still unknown. The aim of this study was to investigate the aging of TWM in freshwater under controlled laboratory conditions over 12 weeks. The development of biofilm, changes in physical properties and chemical composition, leaching and biodegradation of TWM were followed. The results showed colonization of the TWM surface by microorganisms (up to 45 mg/g), which, however, began to detach from the particles after eight weeks, reducing the amount of biofilm. TWM initially leached zinc and organic compounds (expressed as dissolved organic carbon - DOC), but their concentrations were low and decreased with time. The increase in DOC was observed after 10 weeks, possibly due to the decomposition of the biofilm and the release of organic matter. Aging resulted in changes of density of TWM, but the morphology and chemical composition of the TWM surface did not change. This confirms the results of the biodegradability tests, which showed no biodegradation within 12 weeks. Overall, the results indicated that TWM are not readily biodegradable and therefore may accumulate and persist in the aquatic environment.

Coordination compounds for rheological and physical-chemical regularity of energy consumption decrease while transporting crude oils

For the first time, complex compound of zinc (II) 1, 2, 4, 5-benzenetetracarboxylic acid with a porous structure was synthesized. Individuality and chemical formula of a complex compound was determined according to X-ray diffraction, elemental, IR spectroscopy and derivatographic analysis. The process of thermal decomposition of the resulting compound was also studied. It is also found that, despite the fact that the parameters of the unit cell of the crystal are significantly different from the known complex, it retains its layered polymer and porous structure. Recently, high-viscosity oil fields, where non-Newtonian crudes are met, are rapidly developed.

Reaction of Bacterial Poly-3-Hydroxybutyrate with Thionyl Chloride in the Presence of Zinc Chloride, and the Preparation of Chlorine-Containing Oligomers

The degradation patterns of bacterial poly-3-hydroxybutyrate (PHB) in chloroform solution under the action of thionyl chloride in the presence of zinc chloride were studied. When 2.5.mol of zinc chloride and 100 mmol of thionyl chloride were introduced into the solution of 25 mmol PHB, a decrease in the molecular weight of the polymer was observed. During the reaction, a relatively rapid decrease in the molecular weight of the polymer was noted in the first hour of the experiment; thus, the values of the weight-average molecular weight decreased from 840 kDa to 483, 167, 58.6, and 16.7 kDa after 1, 5, 24, and 96 h of the experiment, respectively. The polydispersity also gradually decreased from 2.69 at the beginning to 1.92 at the end of the experiment. Oligomers of PHB containing 3-chlorobutyric acid and 3-hydroxybutyryl chloride residues at the O and C ends of the polymer chain, respectively, were obtained. The results confirm the ability of thionyl chloride to interact with aliphatic esters in the presence of zinc compounds, and demonstrate the possibility of using this reaction to produce oligomeric derivatives of polyesters bearing chloralkyl and acid chloride functional groups.

Study on the loaded morphology of active metal components in Cu-M@ carbon-based catalysts and their protection against SO2

In this paper, the samples of metal impregnators for activated carbon were prepared by Cu compound with Co, Ni, Zn and Mo compounds, respectively. The loading forms of metal compounds on activated carbon were investigated. With the increase of calcination temperature, the crystal form of the activated carbon metal impregnant sample changes correspondingly. Under the calcination temperature of 200 °C, the sample of copper impregnator completely decomposes into copper oxide with a monoclinic crystal phase structure, and the cobalt impregnator samples decompose from CoCO3 to Co3O4. Its main component is Co3O4, with a cubic phase structure. The metallic zinc compounds decomposed completely into hexagonal zinc oxide crystals with a wurtzite structure. For the solid sample of molybdenum impregnation agent, ammonium molybdate pyrolyzed to remove all water of crystal and part of ammonium ions, and its crystal shape changed from (NH4)6Mo7O24•4H2O to (NH4)2Mo4O13. Meanwhile, the protection performance of metal-impregnated samples against sulfur dioxide was also evaluated. The evaluation results show that the two-component Cu-Ni impregnated sample had the strongest SO2 protection performance under the calcination condition of 150 °C.

РАЗРАБОТКА КИШЕЧНОРАСТВОРИМЫХ МАТРИЧНЫХ ТАБЛЕТОК С ГУМИНОВЫМИ ПРОИЗВОДНЫМИ

Medicines based on compounds of iron, copper and zinc occupy a certain place in the pharmaceutical market. A lack of iron in the body can contribute to the development of iron deficiency anemia, and in the case of copper and zinc, a deficiency in the immune response and inflammation caused by lipid peroxidation, which ultimately leads to various joint diseases such as arthritis. The basis of the treatment and prevention of diseases is the use of chelates of salts of iron, copper and zinc, the effectiveness of which largely depends on their stability and the degree of release of trace elements in various parts of the gastrointestinal tract. Therefore, there is a need to create new long-acting drugs with a certain solubility and sufficient bioavailability. This study is devoted to the development of the optimal composition of iron, copper and zinc humate matrix tablets for oral administration.

Pharmacokinetic and pharmacodynamic profiling of compounds similar to paracetamol from zinc database: an in silico analysis

Introduction: Paracetamol is the most used drug for the management of pain and as an antipyretic through its mechanism of action on Cox 1,2 and 3 receptors. Paracetamol is a lipid-soluble molecule that can pass through the Blood Brain Barrier. Paracetamol has been formulated differently to ensure the optimal onset and duration of action as both analgesic and as antipyretic. Paracetamol overdose is associated with major side effects such as liver damage through its metabolite N-acetyl-p-benzoquinone Imine. Methods: This study generated zinc compounds that are similar in structure to Paracetamol through Ligand-based virtual screening. Molecular docking of these compounds to Cox 1, 2, and 3 receptors followed through Structure-based virtual screening. Compounds with better docking scores to these receptors were analyzed for pharmacokinetics and toxicity profiles. Results: ZINC01714506; 0.986; ZINC01714507; 0.986; and ZINC00394165; 0.987 showed the highest docking scores to cox 3 receptor with probability scores of -6.7kcal/mol, -6.4 and -6.2 kcal/ mol as compared to Paracetamol with -5.3kcal/mol. ZINC01714507; 0.986; ZINC01714506; 0.986; and ZINC00394165; 0.987; showed higher docking scores to Cox 2 with docking scores of -8.3kcal.mol, -8.1kcal/mole and -8.0 kcal/mol compared to paracetamol with -6.6kcal/mol. ZINC00394165; 0.987; ZINC00406627; 0.980; and ZINC01714506; 0.986; showed highest docking scores to Cox-1 than paracetamol with scores of -7.7kcal/mol, -7.6 and-7.6kcal/mol. ZINC01714506; 0.986 was predicted the safest with oral LD50 of 2000mg/kg as compared to paracetamol’s 338mg/kg. ZINC00294715; 0.980, ZINC01747085; 0.985, ZINC00394165; 0.987, ZINC00406627; 0.980, ZINC01557001; 0.987 and ZINC19281575; 0.992 were predicted hepatoactive. ZINC00294715; 0.980; ZINC01557001; 0.987; and ZINC19281575; 0.992; lack Blood Brain Barrier permeation. All compounds showed high GIT absorption and all conform to Lipinski’s rule of five. Conclusion: ZINC01557001; 0.987; ZINC01714506; 0.986; ZINC34120167; 0.994; ZINC00394165; 0.987, ZINC01714507; 0.986; and ZINC01747085; 0.985; are promising in drug discovery for new analgesic and antipyretic drugs, based on better docking scores and better oral LD50

Trinuclear manganese and zinc clusters and a dinuclear manganese complex with multiple oxo-bridges: Syntheses, structures, and magnetic properties of the MnII compounds and luminescent property of the ZnII complex

Two trinuclear clusters [Mn3(L1)2] (1) and [Zn3(L1)2] (2) have been prepared from the reactions of Mn(CH3COO)2·4H2O and Zn(CH3COO)2·4H2O, respectively, with a hydroxy-rich Schiff-base ligand H3L1 (H3L1 = 2-{[bis(2-hydroxy-3-methoxybenzyl)(amino-ethyl)amino]methyl}phenol). One dinuclear compound [Mn2(HL2)Cl2] (3) was synthesized from the treatment of MnCl2·4H2O with another hydroxy-rich Schiff base ligand H3L2 (H3L2 = 2-{[bis(2-hydroxy-3-methoxybenzyl)(amino-ethyl)amino]ethyl}phenol). Complexes 1–3 were characterized by single-crystal X-ray diffraction analysis. The structural analyses indicated that complexes 1 and 2 are isostructural and contain linear MnII–MnII–MnII and ZnII–ZnII–ZnII cores. In compounds 1–3, the metal centers are doubly bridged by phenoxido groups of the ligands. Variable temperature magnetic measurements of 1 and 3 revealed the presence of antiferromagnetic intramolecular couplings, and the magnetic susceptibility data are consistent with S = 5/2 of the MnII ions. The luminescent property of compound 2 was investigated. The 3d10 zinc compound 2 exhibited strong luminescence with λmax = 491 nm (for λex = 418 nm).

Improving the technology of copper-zinc ore beneficiation of a Uralian-type pyrite deposit

Introduction and research objective. Copper-zinc ore of pyrite deposits of the Uralian type are refractory. Difficulties in beneficiation are due to their material composition: fine coarseness and emulsion impregnation of ore minerals in each other, a large amount of flotation-active pyrite, a high content of finely dispersed and submicroscopic gold in sulfides, etc. In the course of pyrite ore processing at dressing mills, 83–91% of copper and 10–45% of gold are extracted into copper concentrates, and 46–78% of zinc and 5–15% of gold are extracted into zinc concentrates. Increasing the process performance of pyrite deposit ore processing is a promising and urgent task. Methods of research included copper-zinc pyrite ore material composition study through quantitative chemical analysis, chemical phase analysis for the forms of copper, zinc, gold and silver compounds, and mineralogical analysis. Technological studies were carried out by flotation and gravity methods using a centrifugal concentrator and a concentration table. Conclusions. In the course of pyrite deposit copper-zinc ore beneficiation at the dressing mill, the effect of circulating concentration of gold in the coarse copper concentrate regrinding cycle was established. The results of studies on the centrifugal concentration of gold in a centrifugal concentrator with further secondary cleaning of its heavy fraction on a concentration table show the possibility of obtaining a gravity product with a mass fraction of gold up to 200 g/t under its operational extraction up to 29%. It was noted that the integrated flotation-gravity technology for copper-zinc ore beneficiation will increase the through extraction of gold into marketable mineral products by more than 1.5%. The use of a combination of butyl potassium xanthate and FRIM-2920 reagent-collector in the copper-zinc pyrite ore flotation technology contributes to increased extraction of copper and gold into copper concentrate by 0.87% and 3.22%, respectively, and zinc into zinc concentrate by 0,4%. Increasing the pulp temperature in the zinc flotation cycle to 40–45 °C and returning the control zinc flotation concentrate and tailings from the first cleaning flotation of zinc to the II main zinc flotation allows increasing the mass fraction of zinc in the zinc concentrate from 48.5 to 51.1% under a simultaneous increase in the extraction of zinc into zinc concentrate from 62.6 to 65.6%.

Method of polypropylene-zinc composites formation at desired/precise inorganic content

This study aimed to introduce two methods of preparation of composites consisting of polypropylene-zinc compounds at the desired concentration. The composites have been prepared in the in-situ process of PP extrusion with parallel zinc compounds precursor dosing. Two types of stabilizers of Zn compounds particles (PEI branched and PVP) have been tested, and their influence on the masterbatch properties as melt mass-flow index (MFR), morphology, zinc concentration, size, and distribution of the particles has been checked. The influence of the methods of concentrating the composition (zinc additives) on the degree of dispersion and stability of the composite and assessed properties of the granulate was found. The conducted research allowed selection of the most effective method for such a process.

Assessment of Cultivated Soil Contamination by Potentially Toxic Metals as a Result of a Galvanizing Plant Failure

Zinc is one of the more mobile metals in the soil and thus involves the risk of entering the food chain. Zinc compounds are used in the galvanization process, which is assumed to be safe for the environment. However, random events or failures such as unsealing bathtubs with liquid zinc or hydrochloric acid, as well as violent fires in industrial halls, may pose a real threat to the environment, including human health. Therefore, this research was carried out to determine the content of zinc and selected potentially toxic metals in arable soils after a failure in a galvanizing plant located in the village of Dębska Wola (southeastern Poland). In addition, the potential risk associated with excessive accumulation of identified pollutants in the environment was assessed. In order to determine the level of contamination, soil samples were taken, and basic physical and chemical properties were analysed. The concentrations of Zn, Pb, and Cd in the soil were determined using the atomic emission spectrometry technique with inductively coupled plasma (ICP-OES), and pH measurements were performed using the potentiometric method after prior wet mineralisation of the research samples. The analysed samples had a varied pH of the organic–mineral horizon from pHH2O 4.66 to pHH2O 5.33 and from pHKCl 3.89 to pHKCl 5.06. As a result of a failure, toxic metal fumes were released into the atmosphere, causing concentrations of Zn in the soil samples from 0–5 cm in the range of 1201–2007 mg∙kg−1, as well as Pb (109–509 mg∙kg−1) and Cd (4.6–17 mg∙kg−1). High contents of zinc and lead found in several soil samples are of anthropogenic nature and require detailed monitoring in order to eliminate the risk associated with their accumulation. The study area should be re-analysed to determine the rate of reclamation of degraded soils.

Interactions between complementary medicines and drugs used in primary care and oral COVID-19 antiviral drugs.

Patient harm resulting from drug interactions between conventional and traditional or complementary medicines (CM) are avoidable. To provide a clinical overview of a selection of CM interactions with drugs commonly used in Australian general practice or in the management of COVID-19. Many herb constituents are substrates for cytochrome P450 enzymes, and inducers and/or inhibitors of transporters such as P-glycoprotein. Hypericum perforatum (St John's Wort), Hydrastis canadensis (golden seal), Ginkgo biloba (ginkgo) and Allium sativum (garlic) are reported to interact with many drugs. Simultaneous administration of certain anti-viral drugs with zinc compounds and several herbs should also be avoided. Preventing and identifying unwanted CM-drug interactions in primary care requires vigilance, access toCM-drug interaction checkers and excellent communication skills. Potential risks from interactions should be balanced against the potential benefits of continuing the drug and/or CM and involve shared decision making.

Toxicity Test of LD50 Zinc (II) N-Benzyl Methyl Dithiocarbamate Complex Compounds on White Mice (Mus muscles)

Dithiocarbamate complex compounds can be used as an antibacterial and antifungal. Zinc compounds function as antioxidants, antibacterials, and zinc can stop the proliferation of cancer cells. Based on some of the activities of these groups, it is expected that the Zinc (II) N-Benzylmethyl Dithiocarbamate complex compound has the potential to be developed as a new drug candidate. A toxicity test must be carried out to determine the level of safety of the compound. The objective of this study was to determine the LD50 value and determine the category of toxicity of the Zinc (II) N-Benzyl methyl Dithiocarbamate compound in white mice (Mus muscles). Methods This research is a laboratory experimental study using 40 white mice, consisting of 20 male mice and 20 female mice. As for the treatment, namely the Na CMC group as a negative control, the dose of the test substance was 240, 480, 960mg/Kg BW. Observations of mice were carried out for 24 hours by observing the number of dead animals and seeing toxic symptoms, body weight, and OWR (Organ Weight Relative) then the data were analyzed statistically. Results The results showed that the dose of 960mg caused the most death with LD50 values of 954mg and 794 mg of toxic symptoms, weight loss in mice, and an effect on OWR.

Crystal structures and antimicrobial activity of zinc(II) and nickel(II) complexes of 5-bromo-(((2-(phenylamino)ethyl)imino)methyl)phenol

Four new zinc(II) complexes, [ZnL2] (1), [ZnL(μ 2-η 1:η 1-OAc)]n (2), [Zn2L2(μ1,1-N3)(μ1,3-N3)]n (3) and [ZnL(μ 2-1,5-dca)]n (4), and a new nickel(II) complex, [Ni2L2(MeOH)2(μ 1,1-N3)2] (5), where L is the deprotonated form of 5-bromo-(((2-(phenylamino)ethyl)imino)methyl)phenol (HL), OAc is acetate and dca is dicyanamide, were synthesized and characterized by elemental analyses, infrared and electronic spectroscopy, and single crystal X-ray determination. Complex 1 is a mononuclear zinc(II) compound, with the Zn(II) in tetrahedral coordination. Complexes 2, 3 and 4 are acetate, azide and dicyanamide bridged polymeric zinc(II) compounds, respectively, with the Zn(II) in distorted trigonal bipyramidal coordination. Complex 5 is an azide bridged dinuclear nickel(II) compound, with the Ni(II) ion having octahedral coordination. The compounds were evaluated for their antibacterial activities on Bacillus subtilis, Staphylococcus aureus, Escherichia coli and Pseudomonas fluorescens and antifungal activities on Candida albicans and Aspergillus niger. Complexes 1 and 2 showed the most effective activity against B. subtilis and E. coli, with MIC values of 1.2–4.7 μM.

Complex Compound of Zinc with Mercazolil

Complex Compound of Zinc with Mercazolil

Extracts of leaf as green substitute to zinc compound additives in alkyd primer for corrosion inhibition of mild steel

AbstractApplication of leaf extracts in alkyd extract primer (AEP) to inhibit corrosion of mild steel was compared with performance of alkyd conventional primer (ACP) containing zinc phosphate and zinc chromate as inhibitors. The investigations were carried out through Gasometric technique in 5 °C steps of temperature increase from 25 to 50 °C in 1.0 M HCl as corrodent. The AEP of 34.24 percent actives compared with ACP of 56.57 percent actives gave the same inhibition efficiencies of 76.5%. Extract primer of lower percent active compared with conventional primer were cost effective and more potent than conventional primer.

Virtual screening of zinc compounds similar to NSAIDS with better pharmacodynamic and pharmacokinetic profiles

BACKGROUND: Pain is a common symptom that is managed in both outpatients and inpatients. There are many side effects associated with opioids such as respiratory depression, constipation, hyperalgesia, and tolerance. Non- steroidal anti-inflammatory drugs cause gastrointestinal tract (GIT) irritation and may be a risk factor for developing peptic ulcer disease. This study aimed to generate active analgesic agents from known analgesics, determine the docking scores of these agents to their receptors, determine the pharmacokinetic properties of these agents, and evaluate their toxicity profiles. METHODS: PubChem was used to download smiles for ibuprofen, aspirin and celecoxib. Avogadro optimized the ligands. The smiles were copied to SwissSimilarity and were used as query compounds to generate zinc compounds. DrugBank and Protein Data Bank were used to download cyclooxygenase 1 and 2. Molecular docking was done using Chimera and Autodock Vina. Smiles for both query compounds and generated zinc compounds were pasted onto the Protox II webserver and SwissADME for toxicity and pharmacokinetics properties determination. The data was presented in tabular forms with textual descriptions of the contents in the tables. RESULTS: Aspirin, ibuprofen and celecoxib’s zinc compounds were generated and the first 20 compounds were docked to COX-1 and COX-2 enzymes. Seven, one, and four of the docked compounds showed better binding energies to COX-2 than COX-1. The zinc compounds were analyzed for toxicity profiles. ZINC01680731 and ZINC33823423 were predicted to have LD50 of 1240 mg/kg as compared to aspirin’s 250mg/kg. Ibuprofen and ZINC39120409 showed LD50 of 299mg/kg and they were hepatoactive. Celecoxib and four of its zinc compounds showed LD50 of 1400mg/kg. All compounds had high GIT absorption and they conformed with Lipinski rule of five. CONCLUSIONS: ZINC01680731 0.994 and ZINC00600558 0.988 were identified as the best compounds as they showed better binding affinities, toxicities and pharmacokinetics properties compared to standard compounds.