The antimicrobial activity and essential oil constituents of the leaves and trunks of Aquilaria banaensis P.H.Hô (Thymelaeceae) from Vietnam.

The aim of the present paper was to report the chemical constituents and antimicrobial activity of essential hydrodistilled from the leaves and trunk of Aquilaria banaensis P.H.Hô (Thymelaeceae) from Vietnam. The essential oils were analysed comprehensively for their constituents by using Gas chromatography coupled with Mass spectrometry (GC/MS). The antimicrobial activity was determined by agar well diffusion and broth microdilution methods. The leaf essential oil comprised mainly of sesquiterpenes while fatty acids constitutes the bulk of the trunk essential oil. The main constituents of the leaf essential oil were ß-caryophyllene (17.11%), α-selinene (10.99%), α-humulene (8.98%), ß-selinene (8.01%), ß-guaiol (6.69%) and ß-elemene (5.65%). However, hexadecanoic acid (48.46%), oleic acid (19.80%) and tetradecanoic acid (5.32%) were the major compounds identified in the trunk essential oil. The trunk essential oil displayed antimicrobial activity against Staphylococcus aureus, with the minimum inhibitory concentration (MIC) value of about 256.0 µg/mL.

Chemical composition and antimicrobial activity of essential oil from Popowia pisocarpa (Bl.) Endl., Walp. Repert. (Annonaceae).

The volatile compositions and antimicrobial activity of aerial parts of Popowia pisocarpa from Vietnam were reported for the first time. From the GC/MS spectral, spathulenol (35.9%), bicyclogermacrene (5.7%) and muurola-4,10(14)-dien-1ß-ol (4.2%) among the sesquiterpenoids, along with 4,4-dimethyl-3-(3-methylbut-3-enylidene)-2-methylenebicyclo[4,1,0]heptane (17.7%), an unsaturated cyclic compound, were the main constituents of the essential oil. Monoterpenoids were not identified in the essential oil. The essential oil displayed antimicrobial activity against the Gram-negative Escherichia coli ATCC 25922 with MIC value of 16.0 µg/mL and IC50 value of 8.52 µg/mL. In addition, the essential oil also exhibited activity towards the Gram-positive bacteria of Staphylococcus aureus ATCC 13709, Bacillus subtilis ATCC 6633, and Lactobacillus fermentum N4 with MIC value of 64.0 µg/mL each and corresponding IC50 values of 11.06 µg/mL, 26.47 µg/mL and 15.68 µg/mL, respectively. The essential oil did not inhibit the growth of Pseudomonas aeruginosa ATCC 15442, Salmonella enterica and the yeast Candida albicans ATCC 10231.

Ni2+ and Cu2+ complexes of N-(2,6-dichlorophenyl)-N-mesityl formamidine dithiocarbamate structural and functional properties as CYP3A4 potential substrates.

Metal compounds continued to attract diverse applications due to their malleability in several capacities. In this study, we present our findings on the crystal structures and functional properties of Ni2+ and Cu2+ complexes of N'-(2,6-dichlorophenyl)-N-mesitylformamidine dithiocarbamate (L) comprising [Ni-(L)2] (1) and [Cu-(L)2] (2) with a four-coordinate metal center. We established the two complex structures through 1H and 13C nuclear magnetic resonance (NMR), elemental, and single-crystal X-ray analysis. The analyses showed that the two complexes are isomorphous, having P21/c as a space group and a unit-cell similarity index (π) of 0.002. The two complexes conform to a distorted square planar geometry around the metal centers. The calculated and experimental data, including bond lengths, angles, and NMR values, are similar. Hirshfeld surface analysis revealed the variational contribution of the different types of intermolecular contacts driven by the crystal lattice of the two solvated complexes. Our knowledge of the potential biological implication of these structures enabled us to probe the compounds as prospective CYP3A4 inhibitors. This approach mimics current trends in pharmaceutical design and biomedicine by incorporating potentially active molecules into various media to predict their biological efficacies. The simulations show appreciable binding of compounds 1 and 2 to CYP3A4 with average interaction energies of -97 and -87 kcal/mol, respectively. The protein attains at least five conformational states in the three studied models using a Gaussian Mixture Model-based clustering and free energy prediction. Electric field analysis shows the crucial residues to substrate binding at the active site, enabling CYP3A4 structure to function prediction. The predicted inhibition with these Ni2+ and Cu2+ complexes indicates that CYP3A4 overexpression in a diseased state like cancer would reduce, thereby increasing the chemotherapeutic compounds' shelf-lives for adsorption. This multidimensional study addresses various aspects of molecular metal electronics, including their application as substrate-mimicking inhibitors. The outcome would enable further research on bio-metal compounds of critical potential.

Chemical composition and acetylcholinesterase inhibitory activity of essential oil from the leaves of Mitrephora poilanei Weeras. & R.M.K. Saunders.

The present study provides the first information on the chemical composition and acetylcholinesterase inhibitory activity of the essential oil (EO) from the leaves of Mitrephora poilanei Weeras. & R.M.K.Saunders from Vietnam. Gas chromatography and gas chromatography-mass spectrometry analysis revealed that the main components of the M. poilanei EO were ß-caryophyllene (13.2%), α-humulene (10.5%), germacrene D (8.1%), ß-elemene (5.2%) and bicyclogermacrene (5.1%). The anti-acetylcholinesterase assay showed that the EO displayed moderate activity with IC50 value of 31.16 ± 3.06 µg/mL. These findings proposed that the plant can be exploited for its anti-acetylcholinestrate potential.

Chemical composition of essential oil and antioxidant activity of the essential oil and methanol extracts of Knema globularia (Lam.) Warb. from Vietnam.

This study is the first to investigate the chemical composition of essential oil and antioxidant activity of the essential oil and methanol extracts from the leaves of Knema globularia (Lam.) Warb. from Vietnam. According to gas chromatography and gas chromatography-mass spectrometry analysis, the major constituents of K. globularia essential oil were ß-elemene (25.48%), α-copaene (17.05%), ß-caryophyllene (9.37%), and α-humulene (8.42%). The antioxidant activity of the samples was determined using DPPH and ABTS methods. In both assays, the polar subfraction of the methanolic extract showed better antioxidative capacity than the nonpolar subfraction and the essential oil. In addition, the amounts of total phenol value in the polar subfraction and the nonpolar subfraction were determined to be 113.84 µg/mg and 47.52 µg/mg, respectively. The findings demonstrate that the essential oil and methanol extracts of K. globularia possess significant antioxidant activities and may be a new potential source of natural antioxidants.

DEMOGRAPHICS OF COLLABORATORS INVESTIGATING THE NIGERIAN MEDICAL AND DENTAL INTERNS: A MEDICAL INTERNSHIP TRAINING IN NIGERIA (MINTING) STUDY COLLABORATION.

Introduction: The internship period is a peculiar time in a doctor's career, and some have described it as a "nuisance year" during which the junior doctor assumes many roles at the same time. Junior doctors especially house officers are faced with many unique challenges; this is even more pronounced in poor resource settings like Nigeria. This study aimed to unravel and improve understanding of the challenges faced by medical and dental interns in Nigeria. Methodology: A nine-member House officers Research and Statistics Committee (HRSC) was immediately set up to include three senior colleagues - Senior Registrars and Registrar. To carry out her responsibility efficiently the committee created the House Officers Research Collaboration Network (HRCN), a 103- member team comprising medical and dental interns from across Nigeria under a collaborative - Medical INternship Training in Nigeria (MINTING) study. Results: Out of a total of the 103 House Officers Research Collaboration Network, 80 of them participated in this survey giving a 78% response rate. Ten of the intern Collaborators had additional qualification and seven of them had BSc as an initial degree. About 66 % of the Collaborators have never authored any publication. Of the 27 that have published an article; three collaborators are said to have published 15, 13, 16 articles respectively. Male collaborators where more likely to have published at least one article in the past. Thirty one of the 80 Collaborators have never been in a research collaborative group prior to this MINTING collaborative. Conclusion: This commentary is set out to describe in detail Nigerian House Officers initiative in terms of the structure, functions, operational modalities, and to investigate the demographics of the HRCN collaborators which showed that over two third of collaborators have never authored any publication and about a third of them have never been involved in collaborative research. We also believe the findings will serve as policy guide and benchmark in training the critical medical health force.

Engineered Geomedia Kaolin Clay-Reduced Graphene Oxide-Polymer Composite for the Remediation of Olaquindox from Water.

Globally, there is an upsurge in the use of unregulated veterinary pharmaceuticals with enhanced release into the environment, resulting in water pollution, which is difficult to remediate. To address this issue, we synthesized and characterized highly hydrophobic three-dimensional ordered engineered geomedia with multiple channels. Kaolin clay (K) was functionalized with either graphene oxide (GO) synthesized via Tour's method or reduced GO in situ with covalently linked methoxyether polyethylene glycol (GO-PEG) using a simple and easily scalable amidation reaction. This was done to enhance the adsorption of olaquindox, a veterinary antibiotic. The X-ray diffraction profile confirmed the grafting of GO and GO-PEG to kaolin. Morphological analysis revealed the architecture of thin films of GO/GO-PEG grafted on the kaolin surface with extensive porosity. Energy-dispersive X-ray mapping, infra-red spectra, and elemental analysis confirmed the successful synthesis of the engineered geomedia composite of K, GO/rGO, and PEG (KrGO-PEG). Due to multiple surface functional groups of polyamide and amido-carbonic groups on the KrGO-PEG composite, it was suitable for olaquindox adsorption. In batch sorption studies of 0.5XKrO-PEG, the effect of pH (2-10) was negligible but with fast equilibrium time (2-1440 min) at 30 min, while the kinetics and equilibrium data suited the pseudo-second order and Langmuir models, respectively. The maximum adsorption value obtained for the composite was 59.5 mg/g; the higher the GO content, the higher the adsorption. The sorption mechanism was majorly through hydrophobic and π-π interactions. Regenerated/reused adsorbents after 4 cycles had the same efficacy in remediating olaquindox from simulated/real water.

Allostery Inhibition of BACE1 by Psychotic and Meroterpenoid Drugs in Alzheimer's Disease Therapy.

In over a century since its discovery, Alzheimer's disease (AD) has continued to be a global health concern due to its incurable nature and overwhelming increase among older people. In this paper, we give an overview of the efforts of researchers towards identifying potent BACE1 exosite-binding antibodies and allosteric inhibitors. Herein, we apply computer-aided drug design (CADD) methods to unravel the interactions of some proposed psychotic and meroterpenoid BACE1 allosteric site inhibitors. This study is aimed at validating the allosteric potentials of these selected compounds targeted at BACE1 inhibition. Molecular docking, molecular dynamic (MD) simulations, and post-MD analyses are carried out on these selected compounds, which have been experimentally proven to exhibit allosteric inhibition on BACE1. The SwissDock software enabled us to identify more than five druggable pockets on the BACE1 structural surface using docking. Besides the active site region, a melatonin derivative (compound 1) previously proposed as a BACE1 allostery inhibitor showed appreciable stability at eight different subsites on BACE1. Refinement with molecular dynamic (MD) simulations shows that the identified non-catalytic sites are potential allostery sites for compound 1. The allostery and binding mechanism of the selected potent inhibitors show that the smaller the molecule, the easier the attachment to several enzyme regions. This finding hereby establishes that most of these selected compounds failed to exhibit strong allosteric binding with BACE1 except for compound 1. We hereby suggest that further studies and additional identification/validation of other BACE1 allosteric compounds be done. Furthermore, this additional allosteric site investigation will help in reducing the associated challenges with designing BACE1 inhibitors while exploring the opportunities in the design of allosteric BACE1 inhibitors.

Pharmacophore mapping of the crucial mediators of acetylcholinesterase and butyrylcholinesterase dual inhibition in Alzheimer's disease.

Optimization and re-optimization of bioactive molecules using in silico methods have found application in the design of more active ones. Herein, we applied a pharmacophore modeling approach to screen potent dual inhibitors of acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE) aimed at Alzheimer's disease (AD) treatment. The investigation entails molecular dynamics simulation, docking, pharmacophore modeling, drug-like screening, and binding energy analysis. We prepared a pharmacophore model from approved inhibitors of AChE and BuChE to predict the crucial moieties required for optimum molecular interaction with these proteins. The obtained pharmacophore model, used for database screening via some critical criteria, showed 229 hit molecules. Further analyses showed 42 likely dual inhibitors of AChE/BuChE with drug-like and pharmacokinetics properties the same as the approved cholinesterase inhibitors. Finally, we identified 14 dual molecules with improved potentials over the existing inhibitors and simulated ZINC92385797 bound to human AChE and BuChE structure after noticing that these 14 molecules are similar. The selected compound maintained relative stability at the active sites of both proteins over 120 ns simulation. Our integrated protocols showed the pertinent recipes of anti-AD drug design through the in silico pipeline.

Alzheimer's Disease and ß-secretase Inhibition: An Update with a Focus on Computer-aided Inhibitor Design.

INTRODUCTION: Alzheimer's disease (AD) is an intensifying neurodegenerative illness due to its irreversible nature. Identification of ß-site Amyloid Precursor Protein (APP) cleaving en-zyme1 (BACE1) has been a significant medicinal focus towards AD treatment, and this has opened ground for several investigations. Despite the numerous works in this direction, no BACE1 inhibitor has made it to the final approval stage as an anti-AD drug. METHODS: We provide an introductory background of the subject with a general overview of the pathogenesis of AD. The review features BACE1 inhibitor design and development with a focus on some clinical trials and discontinued drugs. Using the topical keywords BACE1, inhibitor design, and computational/theoretical study in the Web of Science and Scopus database, we retrieved over 49 relevant articles. The search years are from 2010 and 2020, with analysis conducted from May 2020 to March 2021. RESULTS AND DISCUSSION: Researchers have employed computational methodologies to unravel po-tential BACE1 inhibitors with a significant outcome. The most used computer-aided approach in BACE1 inhibitor design and binding/interaction studies are pharmacophore development, quantita-tive structure-activity relationship (QSAR), virtual screening, docking, and molecular dynamics (MD) simulations. These methods, plus more advanced ones including quantum mechan-ics/molecular mechanics (QM/MM) and QM, have proven substantial in the computational frame-work for BACE1 inhibitor design. Computational chemists have embraced the incorporation of in vitro assay to provide insight into the inhibition performance of identified molecules with potential inhibition towards BACE1. Significant IC50 values up to 50 nM, better than clinical trial com-pounds, are available in the literature. CONCLUSION: The continuous failure of potent BACE1 inhibitors at clinical trials is attracting many queries prompting researchers to investigate newer concepts necessary for effective inhibitor de-sign. The considered properties for efficient BACE1 inhibitor design seem enormous and require thorough scrutiny. Lately, researchers noticed that besides appreciable binding affinity and Blood-Brain Barrier (BBB) permeation, BACE1 inhibitor must show low or no affinity for permeability-glycoprotein. Computational modeling methods have profound applications in drug discovery strat-egies. With the volume of recent in silico studies on BACE1 inhibition, the prospect of identifying potent molecules that would reach the approved level is feasible. Investigators should try pushing many of the identified BACE1 compounds with significant anti-AD properties to preclinical and clinical trial stages. We also advise computational research on allosteric inhibitor design, exosite modeling, and multisite inhibition of BACE1. These alternatives might be a solution to BACE1 drug discovery in AD therapy.

Design of New Schiff-Base Copper(II) Complexes: Synthesis, Crystal Structures, DFT Study, and Binding Potency toward Cytochrome P450 3A4.

We report the synthesis and crystal structures of three new copper(II) Schiff-base complexes. The complexes have been characterized by elemental analysis and Fourier transform infrared (FT-IR) and UV-visible spectroscopies. The X-ray diffraction (XRD) analysis reveals that complexes 1 and 3 crystallize in a monoclinic space group C2/c and 2 in a triclinic space group P1̅, each adopting a square planar geometry around the metal center. We use a density functional theory method to explore the quantum chemical properties of these complexes. The calculation proceeds with the three-dimensional (3D) crystal structure characterization of the complexes in which the calculated IR and UV-vis values are comparable to the experimental results. Charge distribution and molecular orbital analyses enabled quantum chemical property prediction of these complexes. We study the drug-likeness properties and binding potentials of the synthesized complexes. The in silico outcome showed that they could serve as permeability-glycoprotein (P-gp) and different cytochrome P450 substrates. Our calculations showed that the complexes significantly bind to cytochrome P450 3A4.

Albizia lebbeck and Albizia zygia volatile oils exhibit anti-nociceptive and anti-inflammatory properties in pain models.

ETHNOPHARMACOLOGICAL RELEVANCE: Albizia lebbeck and Albizia zygia are used in Nigeria, South Africa and other countries for the treatment of flu, fever, pain, epilepsy, and inflammation. AIM OF THE STUDY: Application of plant essence for treating ailments is common among local communities. This research was designed to characterize the volatile compounds and evaluate the toxicity, anti-inflammatory and anti-nociceptive properties of this plant species. MATERIALS AND METHODS: The volatile oils were analysed comprehensively utilizing gas chromatography-flame ionization detector (GC-FID) and gas chromatography coupled with mass spectrometry (GC/MS) using the HP-5 column. The toxicity was evaluated using the toxicity assay. The anti-nociceptive and anti-inflammatory assays were analysed by a hot plate, Formalin, and carrageenan-induced edema assays, respectively. RESULTS: The essential oils were obtained in a yield of 0.1% (v/w) calculated on a dry weight basis for both oils. The main compounds of A. lebbeck were 2-pentylfuran (16.4%), (E)-geranyl acetone (15.46%), (E)-α-ionone (15.45%) and 3-Octanone (11.61%), while the oil of A. zygia is mainly hexahydrofarnesyl acetone (33.14%), (E)-methyl isoeugenol (11.7%) and 2-methyl tetradecane (6.64%). The volatile oils are non-toxic to about 5000 mg/kg dose. Albizia zygia significantly (P < 0.001) suppressed the nociceptive afferent fibres in a non-dose dependent manner in comparison to A. lebbeck in the hot plate model. Both oils inhibited nociceptive mediators at both phases of the formalin-induced assay, with a maximum inhibition (100%) at the inflammatory stage. The volatile oils inhibited the Carrageenan-induced inflammation at all phases ranging from P < 0.05 to P < 0.001. The probable pro-inflammatory inhibitory mechanism might be the suppression of some pain biomarkers such as histamine, serotonin, bradykinin, and the Interleukins (ILs) induced by the edema. Volatile constituents such as ionones, eugenol derivatives and other compounds cause the anti-nociceptive and anti-inflammatory activities reported. CONCLUSION: This is the first report of the volatile oils and bioassays of Albizia zygia, while the study also confirms previous studies of A. lebbeck. Generally, the findings further prove the use of the plants as pain ameliorating agents.

Antimicrobial activity of the essential oils from the leaves and stems of Amomum rubidum Lamxay & N. S. Lý / Actividad antimicrobiana de los aceites esenciales de las hojas y tallos de Amomum rubidum Lamxay & N. S. Lý

This paper described the chemical compositions and antimicrobial activity of the essential oils from the leaves and stem of Amomum rubidumLamxay & N. S. Lý, collected from Bidoup Nui Ba National Park, Lam Dong, Vietnam. The essential oils were obtained by hydrodisitllation method while antimicrobial activity was evaluetd by microdilution broth susceptibility assay. The main constituents of the leaf essential oil were identified as 1,8-cineole (37.7%), δ-3-carene (19.5%) and limonene (16.3%) while δ-3-carene (21.9%), limonene (17.8%) and ß-phellandrene (14.6%) dominated in the stem essentialoil. The leaf and stem essential oils displayed stronger inhibition of Pseudomonas aeruginosa with MIC of 25 µg/mLand 50 µg/mL respectively. The stem essential oil was active against Candida albicans (MIC, 50 µg/mL) while both essential oils inhibited the growth of Fusarium oxysporum (MIC 50 µg/mL). This is the first report on chemical constituents and antimicrobial activity of the essential oils of A. rubidum.

Este artículo describe la composición química y la actividad antimicrobiana de aceites esenciales de las hojas y el tallo de Amomum rubidum Lamxay & N. S. Lý recolectados del Parque Nacional Bidoup Nui Ba, Lam Dong, Vietnam. Los aceites esenciales se obtuvieron mediante el método de hidrodisitilación, mientras que la actividad antimicrobiana se evaluó mediante un ensayo de susceptibilidad de caldo de microdilución. Los principales componentes del aceite esencial de la hoja se identificaron como 1,8-cineol (37,7%), δ-3-careno (19,5%) y limoneno (16,3%), mientras que δ-3-careno (21,9%), limoneno (17,8 %) y ß-felandreno (14,6%) dominaron en el aceite esencial del tallo. Los aceites esenciales de hoja y tallo mostraron una inhibición más fuerte de Pseudomonas aeruginosa con un MIC de 25 µg/mL y 50 µg/mL, respectivamente. El aceite esencial del tallo fue activo contra Candida albicans (MIC, 50 µg/mL) mientras que ambos aceites esenciales inhibieron el crecimiento de Fusarium oxysporum (MIC 50 µg/mL). Este es el primer informe sobre los componentes químicos y la actividad antimicrobiana de los aceites esenciales de A. rubidum.

Thermogravimetric Analysis of Modified Montmorillonite Clay for Mycotoxin Decontamination in Cereal Grains.

Thermogravimetric analysis (TGA) was carried out to study the stability of nanoformulations used for the decontamination of mycotoxins. The TGA patterns of the nanoformulations from montmorillonite clay and Cymbopogon citratus (lemongrass) extracts were assessed with temperature ranging from ambient (20°C) to 1000°C. The various nanoformulations studied included unmodified montmorillonite clay (Mont), montmorillonite washed with sodium chloride (Mont-Na), montmorillonite mixed with lemongrass essential oil (Mont-LGEO), and montmorillonite mixed with an equal quantity of lemongrass powder (Mont-LGP). There was no significant difference in the median of the various nanoformulations within 4 weeks at p < 0.05 using the Kruskal-Wallis nonparametric test. For the TGA, the first degradation for montmorillonite clay and the nanoformulations occurred at a temperature between 80 and 101°C and was attributed to the loss of lattice water outside the coordination sphere with a range of 3.5-6.5% weight loss. The second degradation occurred within the temperature of 338 to 344°C, and the third, at a temperature between 640 and 668°C for Mont and the formulations of Mont-Na, Mont-LGEO, and Mont-LGP. There were strong similarities in the degradation patterns of Mont and Mont-Na with the minimum difference being the relatively higher weight loss of the sodium-exchanged cation for Mont-Na at the third degradation step. Hence, the order of stability from the most resistant to the least resistant to degradation is as follows: Mont-LGEO ≥ Mont-Na ≥ Mont ≥ Mont-LGP.

Chemical Compositions, Mosquito Larvicidal and Antimicrobial Activities of Leaf Essential Oils of Eleven Species of Lauraceae from Vietnam.

The Lauraceae is a family rich in aromatic and medicinal plants. Likewise, essential oils derived from members of this family have demonstrated a myriad of biological activities. It is hypothesized that members of the Lauraceae from Vietnam will yield essential oils that may be useful in controlling mosquito populations and treating microbial infections. In this work, the leaf essential oils of eleven species of Lauraceae (Beilschmiedia erythrophloia, B. robusta, B. yunnanensis, Cryptocarya concinna, C. impressa, C. infectoria, Litsea viridis, Machilus balansa, M. grandifolia, Neolitsea ellipsoidea, and Phoebe angustifolia) have been obtained by hydrodistillation and the chemical compositions analyzed by gas chromatography - mass spectrometry (GC-MS) and gas chromatography with flame ionization detection (GC-FID). The essential oils were screened for larvicidal activity against Aedes aegypti, Ae. albopictus, and Culex quinquefasciatus, and for antimicrobial activity against Enterococcus faecalis, Staphylococcus aureus, Bacillus cereus, Escherichia coli, Pseudomonas aeruginosa, Salmonella enterica, and Candida albicans. The leaf essential oil of N. ellipsoidea, rich in (E)-ß-ocimene (87.6%), showed excellent larvicidal activity against Ae. aegypti with a 24 h LC50 of 6.59 µg/mL. The leaf essential oil of C. infectoria, dominated by germacrene D (55.5%) and bicyclogermacrene (11.4%), exhibited remarkable larvicidal activity against Cx. quinquefasciatus (48 h LC50 = 0.40 µg/mL). N. ellipsoidea leaf essential oil also demonstrated notable antibacterial activity against E. faecalis and B. cereus with minimum inhibitory concentration (MIC) values of 16 µg/mL, while the leaf essential oil of C. impressa showed excellent anticandidal with an MIC of 16 µg/mL. Leaf essential oils from the Lauraceae should be considered for utilization as alternative agents for controlling mosquito populations and as antimicrobial agents.

Density functional theory study of gold(III)-dithiocarbamate complexes with characteristic anticancer potentials.

The application of gold as drug candidate dated back to 2500 BC and its relevance in medicine became more appealing following 1985 FDA approval of ingested Auranofin for the treatment of rheumatoid arthritis. In this study, we have provided a density functional theory (DFT) study of some gold(III)-dithiocarbamate complexes with characteristic anticancer potentials. DFT calculation of the reactivity and selectivity properties of these complexes with an enzyme template of thioredoxin reductase (TrxR) was carried out. The investigation proceeds with theoretical characterization of the selected compounds through spectroscopic analyses. IR and UV-vis analyses were carried out and the calculated values are comparable to experimental results. NMR assignment was determined for the gold compounds and the estimated theoretical chemical shift values agree with available experimental data from literature. The obtained DFT-based chemical parameters proved to be significant in evaluating the selectivity, reactivity and stability of the gold(III) complexes as potential anticancer moieties, specifically against TrxR. Calculated binding free energy gave similar order with the available in vitro inhibition profile of these gold(III)-dithiocarbamate complexes against TrxR. The outcome of this DFT study could serve as a useful guide towards future design of new and potent anticancer drug candidate. The investigated chemical reactivity properties could be considered and applied to a wide range of bioactive compounds and enzyme-inhibitor systems.

Mosquito Larvicidal Activity of the Essential Oil of Zingiber collinsii against Aedes albopictus and Culex quinquefasciatus.

The chemical composition and larvicidal activity of essential oils from the leaves and rhizomes of Zingiber collinsii Mood & Theilade (Zingiberaceae) were reported. The main compounds in the leaf oil were α-pinene (25.6%), ß-caryophyllene (16.8%), ß-pinene (16.1%) and bicyclogermacrene (6.9%) while the rhizome oil consist mainly of camphene (22.5%), ß-pinene (16.3%), α-pinene (9.0%) and humulene oxide II (9.0%). The rhizome oil demonstrated larvicidal effects towards fourth instant larvae of mosquito vectors. The highest mortality (100%) was observed at 24 h exposure against Aedes albopictus (concentration 100 µg/mL) and 48 h (concentration of 50 and 100 µg/mL), while the highest mortality (100%) was observed for Culex quinquefasciatus at 24 h and 48 h at concentration of 100 µg/mL. The 24 h mosquito larvicidal activity of the rhizome oil against Ae. albopictus were LC50 = 25.51 µg/mL; LC90 = 40.22 µg/mL and towards Cx. quinquefasciatus with LC50 = 50.11 µg/mL and LC90 = 71.53 µg/mL). However, the 48 h larvicidal activity were LC50 = 20.03 µg/mL and LC90 = 24.51 µg/mL (Ae. albopictus), as well as LC50 = 36.18 µg/mL and LC90 = 55.11 µg/mL (Cx. quinquefasciatus). On the other hand, no appreciable mortality and larvicidal activity was observed for the leaf oil. The larvicidal activity of the essential oils of Z. collinsii was being reported for the first time.

Covalently linked graphene oxide/reduced graphene oxide-methoxylether polyethylene glycol functionalised silica for scavenging of estrogen: Adsorption performance and mechanism.

Water pollution by pharmaceuticals is a global issue and its remediation is important. To overcome this, we synthesised super hydrophobic nanoporous 3-dimensional ordered nanomaterials with multi-functional binding chemistry for highly efficient adsorption of estrogen (17ß-estradiol). Graphene oxide (GO) was synthesised via Tours method and methoxylether polyethylene glycol (mPEG) was covalently introduced onto GO surface via facile amidation mild process to give GO-mPEG. GO-mPEG was anchored on nanoporous SBA-15 and homogenously reduced in-situ to SBA-rGO-mPEG. XRD analysis confirmed successful synthesis of SBA-15 and cross-linked GO/rGO-mPEG on SBA-15 surface. Image analysis revealed the architecture of SBA-15 as porous 3-dimensional silica network and presence of interwoven/crosslinked thin-films of GO-mPEG on SBA-15 surface. EDX mapping/elemental analysis showed expected elements were present. FTIR and textural analysis revealed the presence of different functional groups and high surface area as well as porosity, respectively. Optimal molar ratio experiments showed that 0.5SBA-rGO-mPEG had the highest sorption capacity. The relatively large surface area, 3-dimensional nanoprous silica structure and excess of polyamide/amido-carbonic functional groups on nanocomposites were suited for adsorption of 17ß-estradiol. Equilibrium time was 30 min and effect of pH on adsorption was negligible. Sorption kinetic process of SBA-rGO-mPEG suited the pseudo-second-order model and equilibrium data fitted both Freundlich and Langmuir models. Qm values of 57.1, 78.5, 102.6 and 192.3 mg/g was recorded for SBA-GO, 0.1SBA-rGO-mPEG, 0.25SBA-rGO-mPEG and 0.5SBA-rGO-mPEG, respectively. H-bond, hydrophobic and π-π interactions were the sorption mechanism of SBA-rGO-mPEG after detailed analysis of data. Adsorbents was regenerated/re-used after 4 cycles with high remediation from environmental/real water samples.

Chemical composition and larvicidal activity of essential oils from Zingiber montanum (J. Koenig) Link ex. A. Dietr. against three mosquito vectors / Composición química y actividad larvicida de aceites esenciales de Zingiber montanum (J. Koenig) Link ex. A. Dietr. contra tres vectores de mosquitos

The chemical composition and larvicidal activity of essential oils derived from the leaves and rhizomes of Zingiber montanum (J. Koenig) Link ex. A. Dietr. were reported. The main compounds in the leaf oil were ß-pinene (13.8%), ß-phellandrene (11.3%) and α-pinene (7.3%) while the rhizome oil was dominated by sabinene (41.1%), terpinen-4-ol (22.7%) and (E)-nerolidol (14.3%). The minimum lethal concentration (larvicidal activity) LC50of the rhizome oil at 24 h against Aedes albopictus was 35.17 µg/mL, while LC50 values of 32.20 µg/mL and 31.12 µg/mL were obtained against Aedes aegypti and Culex quinquefasciatus respectively. At 48 h the oil displayed larvicidal action with LC50 values of 23.18 µg/mL, 25.58 µg/mL and 18.99 µg/mL respectively towards Ae. albopictus, Ae. Aegyptiand Cx. quinquefasciatus. The leaf oil did not exhibit significant mortality and larvicidal action. The results indicate the potential of rhizome essential oil of Z. montanumas a source of larvicidal agent.

En el presente trabajo se reportan la composición química y actividad larvicida de los aceites esenciales obtenidos de hojas y rizomas de Zingiber montanum (J. Koenig) Link ex. A. Dietr. Los principales compuestos en el aceite de hojas fueron ß-pineno (13.8%), ß-felandrene (11.3%) y α-pineno (7.3%); mientras que los más abundantes en el aceite de rizomas fueron sabineno (41.1%), terpinen-4-ol (22.7%) y (E)-nerolidol (14.3%). La concentración letal mínima (actividad larvicida) LC50 del aceite de riomas ante Aedes albopictus fue 35.17 µg/mL, mientras que los valores de LC50 de 32.20 µg/mL y 31.12 µg/mL fueron obtenidos ante Aedes aegyptiy Culex quinquefasciatus respectivamente. A las 48 horas, el aceite mostró acción larvicida con valores de LC50 de 23.18 µg/mL, 25.58 µg/mL y 18.99 µg/mL respectivamente, ante Ae. albopictus, Ae. Aegyptiand Cx. quinquefasciatus. El aceite de hojas no mostró mortalidad ni acción larvicida significativa. Los resultados indican el potencial del aceite esencial de rizomas de Z. montanum como una fuente de agentes larvicidas.

Deep eutectic solvent as an efficient modifier of low-cost adsorbent for the removal of pharmaceuticals and dye.

Waste from biomass was used to prepare a low-cost biochar-clay hybrid adsorbent. The hybrid adsorbent was synthesised by combining Kaolin with biomass (Vitex doniana), thereafter, modified with Deep Eutectic Solvent (DES). The materials were characterised using scanning electron microscopy (SEM), X-ray diffraction (XRD), Fourier transform infrared spectrometry (FTIR), Thermal gravimetric analysis (TGA), and Brunauer-Emmett-Teller (BET), also, pHpzc of the materials were studied. The resultant adsorbents were used for both column and batch adsorption of organic pollutants; dye (Acid Blue 74; AB74) and pharmaceuticals (ciprofloxacin; CIP and acetaminophen; ACTE). Column adsorption capacity, effect of pollutant concentration and effect of flow rate were studied, also, the column was modelled using Thomas, Yoon-Nelson and Adams-Bohart model. Furthermore, batch adsorption experiments were performed, effect of change in pH, time, dose and concentration were studied. Batch adsorption data were fitted with isotherm and kinetic models. The experiment showed tremendous increase in adsorption capacity when the hybrid adsorbent (HYD) was modified with DES (HYD-DES). Acid Blue 74 on HYD-DES has the highest column sorption capacity followed by ciprofloxacin and acetaminophen. Adsorption was favoured at pH range of 2-10 for both AB74 and ACTE as there is no significant changes in the % removal performance, while adsorption was best at pH 6 and above for CIP. AB74 and CIP are best described by Langmuir isotherm, whereas ACTE adsorption was best explained by Freundlich isotherm equilibrium. The DES modified HYD has shown it can be effectively utilised as possible adsorbent for adsorbing organic dyes and pharmaceuticals.