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Functionalization of organic linker in metal–organic frameworks (MOFs) has been a popular method to utilize the porous material for a wide range of applications. In xylene separation, dimethyl functionalization of MOFs had demonstrated improved adsorptions properties. However, the effect of different xylene isomers on the organic linker is still not fully understood. In this work, the MIL-53(Al) MOF was functionalized with two methyl groups in ortho-, meta- and para-positions. The energy and thermochemical properties of xylene isomers when complexed dimethyl functionalized MIL-53(Al) MOFs were investigated using semiempirical quantum chemical PM6 method. The adsorption model of xylene isomers over meta-dimethyl-MIL-53(Al) (MDM) produced the lowest energy and the most thermochemically stable complex. The electronic properties, natural charge, nuclear magnetic resonance, aromaticity and molecular electrostatic potential of MDM complexes were further characterized using density functional theory (DFT) calculations at B3LYP/6-31G(d) level. DFT calculations revealed that the complex of MDM with m-xylene had the lowest adsorption energy and the highest reactivity, caused by the oxygen atoms surrounding the Al metal ion. In contrast, the complex of MDM with o-xylene had the highest energy of adsorption and the lowest reactivity, mostly governed by weak π interactions. Based on the results, we propose the use of MDM MOF for adsorption and separation of xylene isomers.

Chemotherapeutic agents used in treating certain cancer types operate in a non-selective manner tending to accumulate in normal, healthy tissue when high doses are used. To mitigate the toxicity effect resulting from this, there is an urgent need to develop active nano delivery systems capable of regulating optimal doses specifically to cancer cells without harming adjacent normal cells. Herein, we report a versatile nanoparticle - zeolitic imidazolate framework-8 (nZIF-8) - that is loaded with a chemotherapeutic agent (gemcitabine; GEM) and surface-functionalized with an autonomous homing system (Arg-Gly-Asp peptide ligand; RGD) via a straightforward, one-pot solvothermal reaction. Successful functionalization of the surface of nZIF-8 loaded GEM (GEM⊂nZIF-8) with RGD was proven by spectroscopic and electron microscopy techniques. This surface-functionalized nanoparticle (GEM⊂RGD@nZIF-8) exhibited enhanced uptake in human lung cancer cells (A549), compared with non-functionalized GEM⊂nZIF-8. The GEM⊂RGD@nZIF-8, experienced not only efficient uptake within A549, but also induced obvious cytotoxicity (75% at a concentration of 10 μg mL-1) and apoptosis (62%) after 48 h treatment when compared to the nanoparticle absent of the RGD homing system (GEM⊂nZIF-8). Most importantly, this surface-functionalized nanoparticle was more selective towards lung cancer cells (A549) than normal human lung fibroblast cells (MRC-5) with a selectivity index (SI) of 3.98. This work demonstrates a new one-pot strategy for realizing a surface-functionalized zeolitic imidazolate framework that actively targets cancer cells via an autonomous homing peptide system to deliver a chemotherapeutic payload effectively.

We report a new small peptide containing four amino acid residues (glycine-aspartic acid-proline-histidine) conjugated with palmitic acid (Palmitoyl-GDPH) that was synthesized, characterized and evaluated for its biological activities. The Palmitoyl-GDPH was prepared by solid phase peptide synthesis (SPPS) with high percentage purity of 98.6%. The results of circular dichroism (CD) demonstrated the feasibility and stability of Palmitoyl-GDPH secondary structure at many temperatures up to 60 °C. Palmitoyl-GDPH showed its greatest collagenase inhibition activity and nitric oxide (NO) scavenging effect of 80.00 ± 2.22% at 1.0 mg/ml and 83.40 ± 8.08% at 2.5 mg/ml, respectively. In addition, in-vitro cell based study revealed that Palmitoyl-GDPH was not toxic and possessed strong proliferative activity towards normal human dermal fibroblast (NHDF) cell line. Wound scratch assay method showed that Palmitoyl-GDPH significantly promoted the cell migration which progressed faster compared to tetracycline-treated group (positive control) by about 98.39 ± 2.79% and 95.79 ± 3.83%, respectively. Collectively, these results suggested that newly synthesized Palmitoyl-GDPH possessed a strong candidate for use as therapeutic agent and can be a novel approach in the treatment of cutaneous wounds.

In the current study, a green, one-pot, three-component reaction was performed to prepare novel N-substituted 5-amino-1,3,4-thiadiazole derivatives. The thiadiazoles were obtained from the reaction of a ketene S,S-acetal of Meldrum’s acid or barbituric acid (as key intermediates), hydrazine, and isothiocyanate. The key advantages of this manner include environmentally safe reactions, high yield, appropriate reaction time, simple reaction conditions, and use of a green reaction solvent. The structure of thiadiazoles was determined based on the spectroscopic data.

Mesoporous silica material was first discovered by Mobil research group in 1990s. Its nanoscale form is favorable due to their properties such as high specific surface area, tunable sizes and easy surface functionalization. Mesoporous silica nanoparticles (MSNs) is commonly synthesize through condensation of silica source in the presence of templates. Two most commonly used templates are cetyltrimethylammonium bromide (CTAB) and polymer PF-127. However, in these recent years, new templates were discovered and one of it is ionic liquids (ILs). ILs are salt that has melting point below 100 °C and its core structure is similar to CTAB which consist of large organic cations and inorganic or organic anions. Therefore, it has the potential to serve as alternative template in formation of MSNs. This work reported usage of two long chain imidazolium ILs as template in the synthesis of monodispersed mesoporous silica nanospheres (MNSs). The effect of imidazolium ILs alkyl chain length on properties of MNSs were investigated. It was found that particle size of MNSs decreases with alkyl chain length of imidazolium ILs. The porosity of the MNSs were further analyzed through nitrogen sorption analysis where the surface areas were 570.61 and 598.71 m2 g-1 and pore volume up to 1.4 cm3 g-1.

Chemotherapy is the most common treatment for all cancer patients but this treatment poses many side effects due to lack of drug’s selectivity. To overcome this problem, utilizing a better and more effective delivery agent is the solution. Mesoporous silica nanoparticles (MSNs) emerged as a promising platform in development of drug delivery agent. This is due to its desirable properties such as tunable pores, large surface area, good biocompatibility and easy functionalization. Furthermore, these properties can be tuned through the utilization of alternative template such as pyridinium ionic liquid. Besides, by employing surface functionalization, the effectiveness of MSNs as drug delivery agent may also increase. This work reported the usage of 1-hexadecylpyridinium bromide ionic liquid as template for MSNs production and the surface of MSNs was then further functionalized via post – grafting method in order to obtain MSN – NH2, MSN – SH and MSN – COOH as drug carrier, respectively. These functionalized MSNs were then used to study the drug loading and drug release of hydrophilic drug, gemcitabine and hydrophobic drug, quercetin. For quercetin, MSN-NH2 had the highest drug loading percentage (72%) and slowest release (14%) in 48 h while for gemcitabine, it was found that MSN-COOH had the highest drug loading percentage (45%) and slowest release (15%) in 48 h. Based on the results, it is suggested that mesoporous silica nanoparticle with surface functionalization has suitable properties for controlled drug release which gives constant release behavior over a period of time to avoid repeated administration of drug where the drug is administered at a fixed dosage and regular time interval. Keywords: Mesoporous silica nanoparticles, Post-grafting, Organoalkoxysilanes, Anti-cancer drug, Drug delivery

A number of living creatures in the Antarctic region have developed characteristic adaptation of cold weather by producing antifreeze proteins (AFP). Antifreeze peptide (Afp1m) fragment have been designed in the sequence of strings from native proteins. The objectives of this study were to assess the properties of Afp1m to cryopreserve skin graft at the temperature of -10 °C and -20 °C and to assess sub-zero injuries in Afp1m cryopreserved skin graft using light microscopic techniques. In the present study, a process was developed to cryopreserve Sprague-Dawley (SD) rat skin grafts with antifreeze peptide, Afp1m, α-helix peptide fragment derived from Glaciozyma antractica yeast. Its viability assessed by different microscopic techniques. This study also described the damages caused by subzero temperatures (-10 and -20 °C) on tissue cryopreserved in different concentrations of Afp1m (0.5, 1, 2, 5 and 10 mg/mL) for 72 h. Histological scores of epidermis, dermis and hypodermis of cryopreserved skin grafts showed highly significant difference (p 0.01) among the different concentrations at -10 and -20 °C. In conclusion, the integrity of cryopreserved skin grafts with lower concentrations of Afp1m (0.5, 1 and 2 mg/mL) or at -20 °C was not maintained. The present study attested that Afp1m is a good cryoprotective agent for the cryopreservation of skin graft. Higher Afp1m concentrations (5 and 10 mg/mL) at -10 °C found to be suitable for the future in vivo study using (SD) rat skin grafts.

Propagation of high intensity ultrasonic waves and shearing effect in formulating nanoemulsion loaded fullerene for drug delivery was investigated. Artificial neural network (ANN) was applied to optimize the emulsification process by varying the ultrasonic and homogenization parameters. Control of operating conditions, such as sonication amplitude (30–70%) and duration (60–120 s), as well as homogenization rate (4000–5000 rpm), was tested to determine the physical attributes of nanoemulsion. Ultrasonic cavitation showed far greater effects as compared to high shear homogenization in controlling the droplet size (sonication time) and viscosity (sonication amplitude) of the nanoemulsion system. Levenberg–Marquardt algorithm produced the optimum topology with network architecture of three inputs, four hidden nodes, and two outputs. Validation further confirmed the aptness of the proposed model with low root mean square error. In this study, ANN has superior predictive ability by yielding low percentage of residual standard error. An ultrasonic approach in formulating fullerene nanoemulsion system is a powerful technique in minimization of droplet size and acquisition of desirable viscosity. This serves as a platform to advance fullerene in nanomedicine field despite its hydrophobicity. Keywords: Nanoemulsion, Fullerene, Artificial neural network, Ultrasonic cavitation, High shear homogenization

Bio-catalysis has attracted the special attention of industrial flavour producers in the production of valuable ester compounds. In this study, the synthesis of pentyl nonanoate ester (a short chain ester with fruity aroma) was carried out with a commercial immobilized lipase from Rhizomucor meihei Lipozyme (RMIM) as biocatalyst in the esterification reaction between nonanoic acid and pentanol. Various reaction parameters such as enzyme concentration, substrate concentration, reaction temperature and reaction time in solvent-free system were screened to enhance the ester formation with the best yield. A maximum yield for pentyl nonanoate (86.08 %) in a solvent-free system was obtained within 150 min, at a reaction temperature of 45 OC, molar ratio of 1:9 M, amount of enzyme of 0.2 g, water addition of 0.2 % v/v and shaking speed of 150 rpm. This work suggests that pentyl nonanoate ester can be produced in a very high yield and in a short period by lipase-catalysed reactions of nonanoic acid and pentanol, using immobilized lipase from RMIM (lipase from Rhizomucor miehei immobilized on anionic exchange support).

Covalent organic frameworks (COFs) have a distinguished surface as they are mostly made by boron, carbon, nitrogen and oxygen. Many applications of COFs rely on polarity, size, charge, stability and hydrophobicity/hydrophilicity of their surface. In this study, two frequently used COFs sheets, COF-1 and covalent triazine-based frameworks (CTF-1), are studied. In addition, a theoretical porous graphene (TPG) was included for comparison purposes. The three solid sheets were investigated for aromaticity and stability using quantum mechanics calculations and their ability for water and ethanol adsorption using molecular dynamics simulations. COF-1 demonstrated the poorest aromatic character due to the highest energy delocalization interaction between B–O bonding orbital of sigma type and unfilled valence-shell nonbonding of boron. CTF-1 was identified as the least kinetically stable and the most chemically reactive. Both COF-1 and CTF-1 showed good surface properties for selective adsorption of water via hydrogen bonding and electrostatic interactions. Among the three sheets, TPG’s surface was mostly affected by aromatic currents and localized π electrons on the phenyl rings which in turn made it the best platform for selective adsorption of ethanol via van der Waals interactions. These results can serve as guidelines for future studies on solvent adsorption for COFs materials.

New 6-substituted-5,6-dihydrobenzo[4,5] imidazo[1,2-c] quinazoline compounds were synthesized using two different protocols: microwave-enhanced and classical heating methods. A comparison study that was set up to compare both the methods and the results showed that the microwave-assisted method produced a better percentage yield (up to 98%) in a very short reaction time (only a few minutes). All compounds were characterized by spectroscopic and elemental analysis. Only one compound was analyzed by single crystal X-ray diffraction despite the difficulties of getting good crystal even after several attempts. The X-ray crystallography results were chemically acceptable and confirmed the structure of benzimidazoquinazoline 5. Incidentally, the studied derivatives were found to emit a very nice blue light when exposed to UV-light. Therefore, a photoluminescence study was performed as a part of the characterization processes. Biological application as an antimicrobial and an antioxidant for the target analogues was performed. Some derivatives exhibited high antibacterial activity against studied Gram-positive strains, although they were not active against Gram-negative strains. Moreover, some of them showed excellent antioxidant activities against both of the studied antioxidant DPPH• and ABTS•+ radicals.

Nadiatul Atiqah Wahgiman1, Norazlinaliza Salim1,2, Mohd Basyaruddin Abdul Rahman1, Siti Efliza Ashari1,2 1Integrated Chemical BioPhysics Research, Faculty of Science, University Putra Malaysia (UPM), Serdang, Selangor 43400, Malaysia; 2Centre of Foundation Studies for Agricultural Science, University Putra Malaysia (UPM), Serdang, Selangor 43400, MalaysiaCorrespondence: Norazlinaliza SalimIntegrated Chemical BioPhysics Research, Faculty of Science, University Putra Malaysia (UPM), Serdang, Selangor 43400, MalaysiaTel +60 38 946 7807Email azlinalizas@upm.edu.myBackground: Gemcitabine (GEM) is a chemotherapeutic agent, which is known to battle cancer but challenging due to its hydrophilic nature. Nanoemulsion is water-in-oil (W/O) nanoemulsion shows potential as a carrier system in delivering gemcitabine to the cancer cell.Methods: The behaviour of GEM in MCT/surfactants/NaCl systems was studied in the ternary system at different ratios of Tween 80 and Span 80. The system with surfactant ratio 3:7 of Tween 80 and Span 80 was chosen for further study on the preparation of nanoemulsion formulation due to the highest isotropic region. Based on the selected ternary phase diagram, a composition of F1 was chosen and used for optimization by using the D-optimal mixture design. The interaction variables between medium chain triglyceride (MCT), surfactant mixture Tween 80: Span 80 (ratio 3:7), 0.9 % sodium chloride solution and gemcitabine were evaluated towards particle size as a response.Results: The results showed that NaCl solution and GEM gave more effects on particle size, polydispersity index and zeta potential of 141.57±0.05nm, 0.168 and −37.10mV, respectively. The optimized nanoemulsion showed good stability (no phase separation) against centrifugation test and storage at three different temperatures. The in vitro release of gemcitabine at different pH buffer solution was evaluated. The results showed the release of GEM in buffer pH 6.5 (45.19%) was higher than GEM in buffer pH 7.4 (13.62%). The cytotoxicity study showed that the optimized nanoemulsion containing GEM induced cytotoxicity towards A549 cell and at the same time reduced cytotoxicity towards MRC5 when compared to the control (GEM solution).Keywords: gemcitabine, water-in-oil nanoemulsion, hydrophilic drug, lung cancer, D-optimal mixture design

Mesoporous silica has garnered a lot of attention since its discovery and this is due to their interesting properties such as high surface area, tunable pore size and facile functionalization. All these properties can be varied through its templates and synthesis parameters. Two of the most commonly used templates to synthesize mesoporous silica are cetyltrimethylammonium bromide (CTAB) and polymer PF-127. However, it was also found that ionic liquids (ILs) are also able to serve as template in mesoporous silica production. ILs are defined as salt that has melting point below 100 °C and one of the most interesting properties of ILs is the alteration of its anions will change its properties. Therefore, it is predicted that synthesizing mesoporous silica using ILs with various anions will alter the properties of mesoporous silica develop. Hence, in this research, we utilize long chain pyridinium ILs with various anions to synthesize mesoporous silica. It was found that the templates with different anions exhibited various morphologies such as spherical, distorted spherical, a type of raspberry and undefined shape with surface area in between 92.65 m2 g−1 to 494.95 m2 g−1 and the pore volume up to 1.333 cm3 g−1.

Michael addition reactions of n-pentanal with s-nitrostyrene in achiral and chiral ionic liquids catalyzed by l-proline were studied. Results indicate anion plays an important role as weak coordina...

Optimization is a process utilized to discover the best condition to generate the best possible outcome. One of the common optimization method used in the field of chemistry is response surface methodology (RSM). This method consists of mathematical and statistical techniques which relate the responses with the variables of interest. There are many experimental designs in RSM, and one of the most common one is the Box-Behnken design (BBD). In this work, BBD was employed to analyze the main effects and interactions of the reaction temperature, amount of template, and amount of triethanolamine (TEA) on the two responses which are the surface area (SA) and particle size (PS) of ionic liquid templated mesoporous silica nanoparticles (MSNs). It was found that the SA and PS were fitted with linear and quadratic models, respectively. MSNs with the highest surface area (999.051 m2 g-1) was chosen for the application of drug delivery; thus, drug loading and drug release experiments were conducted. From these studies, it was found that 37% of drug (quercetin) was successfully encapsulated in MSN and, in 48 hours, 32% of the drug was released.

Background: The nutrients released from volcanic ash and manures can enhance soil fertility and plant growth. Weathering of minerals in volcanic ash depends on water, temperature and acids. This study aims to examine the influence of heated and acidified volcanic ash and their combination with manures on pH and nutrient levels of marginal soil and soybean growth. Methods: The study was designed using a factorial Randomized Block Design, consisted of two factors with three replications. The first factor was heated and acidified volcanic ash (VA) and the second factor was cow manures (CM) which consist of three levels.Result: The results showed that various of VA treatment, as well as its combination with CM on marginal soils exhibited acidic soil pH, Total-N, exchangeable-K, -Ca were low, while available P and exchangeable-Mg were classified moderate. Various treatments of VA and their combination with CM did not significantly interact on all parameters, except some parameters of soybean. Application of VA and CM on marginal soil interacted significantly on plant height and weight of 100 grains only.

Antifreeze proteins (AFPs) are specific proteins, glycopeptides, and peptides made by different organisms to allow cells to survive in sub-zero conditions. AFPs function by reducing the water’s freezing point and avoiding ice crystals’ growth in the frozen stage. Their capability in modifying ice growth leads to the stabilization of ice crystals within a given temperature range and the inhibition of ice recrystallization that decreases the drip loss during thawing. This review presents the potential applications of AFPs from different sources and types. AFPs can be found in diverse sources such as fish, yeast, plants, bacteria, and insects. Various sources reveal different α-helices and β-sheets structures. Recently, analysis of AFPs has been conducted through bioinformatics tools to analyze their functions within proper time. AFPs can be used widely in various aspects of application and have significant industrial functions, encompassing the enhancement of foods’ freezing and liquefying properties, protection of frost plants, enhancement of ice cream’s texture, cryosurgery, and cryopreservation of cells and tissues. In conclusion, these applications and physical properties of AFPs can be further explored to meet other industrial players. Designing the peptide-based AFP can also be done to subsequently improve its function.

In this study, Response surface methodology (RSM) was applied to optimize the yield of crude methanolic extract of Mitragyna speciosa leaves using Ultrasound-assisted extraction (UAE). The crude methanolic extract and its fractions were quantified in terms of total phenolic content and total flavonoid content, along with characterized using Fourier-transform infrared and Gas chromatography–mass spectrometry. The results showed the maximum yield of 49.72% at the optimal conditions (temperature, 34 °C; time, 25 min; and volume of solvent, 166 mL). The recovery crude methanolic extract for TPC and TFC were 137.3 ± 15.7 mg GAE/g and 90.3 ± 15.3 mg RE/g, respectively.

The synergistic anticancer effect of docetaxel (DTX) and curcumin (CCM) has emerged as an attractive therapeutic candidate for lung cancer treatment. However, the lack of optimal bioavailability because of high toxicity, low stability, and poor solubility has limited their clinical success. Given this, an aerosolized nanoemulsion system for pulmonary delivery is recommended to mitigate these drawbacks. In this study, DTX- and CCM-loaded nanoemulsions were optimized using the D-optimal mixture experimental design (MED). The effect of nanoemulsion compositions towards two response variables, namely, particle size and aerosol size, was studied. The optimized formulations for both DTX- and CCM-loaded nanoemulsions were determined, and their physicochemical and aerodynamic properties were evaluated as well. The MED models achieved the optimum formulation for DTX- and CCM-loaded nanoemulsions containing a 6.0 wt% mixture of palm kernel oil ester (PKOE) and safflower seed oils (1:1), 2.5 wt% of lecithin, 2.0 wt% mixture of Tween 85 and Span 85 (9:1), and 2.5 wt% of glycerol in the aqueous phase. The actual values of the optimized formulations were in line with the predicted values obtained from the MED, and they exhibited desirable attributes of physicochemical and aerodynamic properties for inhalation therapy. Thus, the optimized formulations have potential use as a drug delivery system for a pulmonary application.

Laccases, oxidative copper-enzymes found in fungi and bacteria were used as the basis in the design of nona- and tetrapeptides. Laccases are known to be excellent catalysts for the degradation of phenolic xenobiotic waste. However, since solvent extraction of laccases is environmentally-unfriendly and yields obtained are low, they are less preferred compared to synthetic catalysts. The histidine rich peptides were designed based on the active site of laccase extracted from Trametes versicolor through RCSB Protein Data Bank, LOMETS and PyMol software. The peptides were synthesized using Fmoc-solid phase peptide synthesis (SPPS) with 30-40% yield. These peptides were purified and characterized using LC-MS (purities >75%), FTIR and NMR spectroscopy. Synthesized copper(II)-peptides were crystallized and then analyzed spectroscopically. Their structures were elucidated using 1D and 2D NMR. Standards (o,m,p-cresol, 2,4-dichlorophenol) catalysed using laccase from Trametes versicolor (0.66 U/mg) were screened under different temperatures and stirring rate conditions. After optimizing the degradation of the standards with the best reaction conditions reported herein, medications with phenolic and aromatic structures such as ibuprofen, paracetamol (acetaminophen), salbutamol, erythromycin and insulin were screened using laccase (positive control), apo-peptides and copper-peptides. Their activities evaluated using GC-MS, were compared with those of peptide and copper-peptide catalysts. The tetrapeptide was found to have the higher degradation activity towards salbutamol (96.8%) compared with laccase at 42.8%. Ibuprofen (35.1%), salbutamol (52.9%) and erythromycin (49.7%) were reported to have the highest degradation activities using Cu-tetrapeptide as catalyst when compared with the other medications. Consequently, o-cresol (84%) was oxidized by Tp-Cu while the apo-peptides failed to oxidize the cresols. Copper(II)-peptides were observed to have higher catalytic activity compared to their parent peptides and the enzyme laccase for xenobiotic degradation.

There is a need to improve and extend the use of clinically-approved poly(ADP-ribose) polymerase (PARP) inhibitors (PARPi), including for BRCA wild-type triple-negative breast cancer (TNBC). The demonstration that ruthenium(II) polypyridyl complex (RPC) metallo-intercalators can rapidly stall DNA replication fork progression provides the rationale for their combination alongside DNA damage response (DDR) inhibitors to achieve synergism in cancer cells. The aim of the present study was to evaluate use of the multi-intercalator [Ru(dppz)2(PIP)]2+ (dppz = dipyrido[3,2-a:2′,3′-c]phenazine, PIP = (2-(phenyl)imidazo[4,5-f][1,10]phenanthroline, Ru-PIP) alongside the PARP inhibitors (PARPi) olaparib and NU1025. Cell proliferation and clonogenic survival assays indicated a synergistic relationship between Ru-PIP and olaparib in MDA-MB-231 TNBC and MCF7 human breast cancer cells. Strikingly, low dose Ru-PIP renders both cell lines hypersensitive to olaparib, with a 300-fold increase in olaparib potency in TNBC; the largest non-genetic PARPi enhancement effect described to date. Negligible impact on the viability of normal human fibroblasts was observed for any combination tested. Increased levels of DNA double-strand break (DSB) damage and olaparib abrogation of Ru-PIP activated pChk1 signalling is consistent with PARPi-facilitated collapse of Ru-PIP-associated stalled replication forks. This results in enhanced G2/M cell-cycle arrest, apoptosis and decreased cell motility for the combination treatment compared to single-agent conditions. This work establishes that an RPC metallo-intercalator can be combined with PARPi for potent synergy in BRCA-proficient breast cancer cells, including TNBC.

The ability of room temperature ionic liquids (RTILs) to act as media for self-aggregation of amphiphilic molecules have been widely reported. However, insights on how the self-aggregation of amphiphiles occur in RTILs at the atomic level is very important to further utilize its potential. Here, the ability of a non-ionic surfactant to self-aggregate in RTILs was modelled and evaluated using computational approach. Molecular dynamics (MD) simulations were carried out to model the self-aggregation process of Polysorbate 80 (T80) in water and in 1-butyl-3-methylimidazolium hexafluorophosphate, [BMIM][PF6] and 1-butyl-3-methylimidazolium tetrafluoroborate, [BMIM][BF4]. The aggregation behaviour of T80 in water and both RTILs were observed during 50 ns of MD simulations. In comparison to water, the self-aggregation of T80 was found significantly slower in both RTILs. Simulation results revealed weak solvophobicity of RTILs in comparison with the hydrophobic effect in water. The effect of different anions was unclear, possibly due to the equal ability of both RTILs to facilitate self-aggregation when compared with water. A spherical model of T80 aggregate was built and then simulated in water and in both RTILs. Results indicated that the aggregate had better structural stability in RTILs than in water.

In the past decades, ionic liquids (ILs) have garnered a lot of attention especially in the field of green chemistry due to their unique properties which help to solve the problems posed by organic solvents. Interestingly, their applications are not limited to that only as ILs have the potential to become alternative templates in the development of mesoporous silica nanoparticles (MSNs). This work reported the usage of a series of pyridinium ILs as template in the synthesis of monodispersed mesoporous silica nanosphere (MNSs) via two methods. Both syntheses utilize triethanolamine (TEA) as the base catalyst where in one method the TEA undergoes pre-treatment process while the other did not. Besides that, the effects of pyridinium ILs alkyl chain length were also investigated. MNSs generated via both methods exhibit spherical morphology and decreasing average particles size with increasing alkyl chain length of pyridinium ILs. The MNSs porosity were further analyzed through nitrogen sorption analysis where the surface area were in between 71.85 and 525.02 m2 g−1 and the pore volume was up to 1 cm3 g−1.

Copper(II)-peptides are widely used as industrial catalysts such as in the aerobic oxidation of organic molecules, formation of new C–H bonds and in the azide–alkyne cycloaddition reaction. The length of peptides and the effect of adding copper metal into peptides were questioned in their field of applications. Five novel histidine-based tetrapeptides with the sequences HAAD (P1), HAFD (P2), HAVD (P3), AGHD (P4) and PGHD (P5) were synthesized using the solid phase peptide scheme and analysed with high performance liquid chromatography (HPLC) and liquid chromatography-mass spectrometry (LC-MS) with percentage purities as high as 99.5%. All the peptides were positively charged (+1) and the molecular weight calculated from m/z values of MS results coincided with the theoretical molecular weight of the peptides. Copper(II)-peptides derived from these peptides and copper(II) acetate monohydrate (CuP1–CuP5) in a 1 : 2 ratio was synthesised, purified and characterised by ultraviolet-visible spectroscopy (UV-Vis), ultraviolet-fluorescence spectroscopy (fluorescence) and fourier transform infrared spectroscopy (FTIR), circular dichroism spectroscopy (CD) and optical rotation polarimetry. It provided the necessary information on the secondary structure and the successful binding of copper(II) to the specific amino acids, hence leading to the putative geometry of copper(II)-peptides and the difference in the chirality of amino acids, peptides and copper(II)-peptides. The catalytic activities of the synthesised complexes were evaluated. CuP1 & CuP3 catalysed both the asymmetric aldol reactions with high enantioselectivity of p-nitrobenzaldehyde with cyclohexanone (% ee = 87.3 & 80.3, respectively) and of p-anisaldehyde with cyclohexanone (% ee = 95.5 & 90.9, respectively).

Molecular dynamics (MD) simulations were performed to study the structures and properties of a deep eutectic solvent (DES) synthesised from tetrabutylammonium bromide (TBAB) paired with ethylene glycol (EG). Measurements were performed at different mol ratios of TBAB:EG (1:2 to 1:6) and temperatures (303 to 333 K). Upon validation, MD simulations of DES’s density confirmed results to be in good agreement with previously validated experimental density (Maximum Deviation = 3.91%). The effects of different ratios and temperatures on radial distribution function (RDF), spatial distribution function (SDF), hydrogen bonding, mean square displacement (MSD) and self-diffusion coefficient of the TBAB:EG system were investigated. From RDF analysis, it was observed that Br− moved further away from TBA+ and formed a hydrogen bond with the hydroxyl group (OH) on EG at the closest distance of 0.270 nm. The self-diffusion coefficient of TBA+, Br− and EG increased proportionately to EG. High numbers of hydrogen bonds were observed at a high EG ratio as more intermolecular bondings between EG-Br were established. Hence, the introduction of EG molecules significantly affected ionic interaction within the resulting DES and changed its properties. Experimental data from infrared (IR) spectra and NMR were used to show a correlation between the formation of hydrogen-bonded EG-Br as observed in RDF. Increasing temperatures also altered the RDF, MSD and hydrogen bonding properties of the DES. Meanwhile, the main factor determining ionic movement was found to be the presence of TBA, as the ability of its cation’s long alkyl side chain to form clustering ions dictated the behaviour of the liquid. Therefore, the changes in ratios and temperatures in DESs are essential in predicting their properties and subsequently, in ascertaining the industrial applicability of a particular DES. The presented results showed that the studied DES can be used for many applications and suit the requirement for DNA technology, especially for DNA solvating medium.

Rheumatoid arthritis (RA) is an inflammatory autoimmune disease affecting about 0.24 % of the world population. Protein arginine deiminase type 4 (PAD4) is believed to be responsible for the occurrence of RA by catalyzing citrullination of proteins. The citrullinated proteins act as autoantigens by stimulating an immune response. Citrullinated α-enolase has been identified as one of the autoantigens for RA. Hence, α-enolase serves as a suitable template for design of potential peptide inhibitors against PAD4. The binding affinity of α-enolase-derived peptides and PAD4 was virtually determined using PatchDock and HADDOCK docking programs. Synthesis of the designed peptides was performed using a solid phase peptide synthesis method. The inhibitory potential of each peptide was determined experimentally by PAD4 inhibition assay and IC50 measurement. PAD4 assay data show that the N-P2 peptide is the most favourable substrate among all peptides. Further modification of N-P2 by changing the Arg residue to canavanine [P2 (Cav)] rendered it an inhibitor against PAD4 by reducing the PAD4 activity to 35 % with IC50 1.39 mM. We conclude that P2 (Cav) is a potential inhibitor against PAD4 and can serve as a starting point for the development of even more potent inhibitors.

Metal complexes of dithiocarbazate Schiff bases (abbreviated as NiSMdiAP, CoSMdiAP, FeSMdiAP, MnSMdiAP and ZnSMdiAP, where SMdiAP represents the Schiff base) were synthesized and characterized using techniques including Fourier transform infrared spectroscopy, nuclear magnetic resonance, 1 H NMR, 13 C NMR, magnetic susceptibility measurements, molar conductivity, ultraviolet–visible spectroscopy, and inductively coupled plasma-optical emission spectrometry. The study focused on the oxidation of cyclohexane by using the metal complexes as catalysts with hydrogen peroxide as the oxidative source under special conditions. These catalysts showed good conversion and high selectivity compared to other Schiff base complexes. The conditions of the oxidation reaction catalysed by these complexes were investigated. Gas chromatography was used to analyse the products of the oxidation reaction of cyclohexane and it showed that cyclohexanol and cyclohexanone are the main products. A copper complex of Schiff base formed from 2,6-diacetyl pyridine and S-methyldithiocarbazate, [Cu II SMdiAP] showed the highest level of activity during the screening studies towards cyclohexane oxidation. The time of reaction, temperature, and the concentration of H 2 O 2 as an environmentally friendly oxidant and the catalyst type played an important role in the selectivity and conversion of cyclohexane oxidation. The selectivity of the reaction was 98%.

Schiff base complexes of transition metals can be used for catalytic oxidation of hydrocarbons in the presence of tert-butyl hydroperoxide (TBHP). In this work, metal complexes of dithiocarbazate Schiff bases (abbreviated as NiSBdiAP, CuSBdiAP, CoSBdiAP, FeSBdiAP, MnSBdiAP and ZnSBdiAP, in which SBdiAP represents the Schiff base) were synthesized and characterized using several techniques; Fourier transforms infrared spectroscopy, nuclear magnetic resonance, 1H NMR and 13C NMR, magnetic susceptibility measurements, molar conductivity, ultraviolet-visible spectroscopy, and inductively coupled plasma spectrometry. The oxidation of cyclohexane by the prepared metal complexes as catalysts was investigated in the presence of TBHP as an oxidative source under mild conditions. The product was analyzed using gas chromatography. It was found that cyclohexanol and cyclohexanone were the main products of the oxidation reaction. The iron complex of Schiff base derived from 2,6-diacetyl pyridine and S-benzyldithiocarbazate showed the highest activity during the screening studies towards cyclohexane oxidation. The results showed that the time of the reaction, temperature, and the concentration of TBHP and the catalyst type influenced the selectivity and conversion of cyclohexane oxidation. The selectivity of the reaction was 96% indicating the significance of the work toward industrial oxidation of cyclohexane.

Deep eutectic solvents (DES) were utilised as pretreatment media on oil palm trunk (OPT) fibre in order to change the morphology of the highly crystalline cellulose prior to enzymatic hydrolysis. Among all the DESs tested, ethylammonium chloride: ethylene glycol (EAC:EG) was found to be the most efficient solvent for the pretreatment of OPT fibre. The pretreatment of OPT by EAC:EG had removed 42% lignin and 83% hemicellulose with the ability to dissolve the OPT biomass (58%) after heating at 100 °C for 48 h. FTIR analysis was used in determining the chemical characteristic changes where OPT treated in EAC:EG had more disruption of hydroxyl bond and indication of delignification compared to OPT treated with other DESs. Enzymatic hydrolysis was carried out on OPT treated in EAC:EG and the highest glucose production (74%) was achieved at 50 °C after 24 h with 15 mg/mL substrate concentration, 50 FPU/g of Celluclast 1.5 L and 100 CBU/ml of Novozyme 188.

Protein Arginine Deiminase IV (PAD4) is a promising target for treating rheumatoid arthritis. Here, an in-silico screening was performed using PAD4 crystal structure against National Cancer Institute Diversity Set III compounds. Results obtained from the docking studies showed that the compounds have high affinity towards the protein. Visual inspections of the top compounds indicated that they preferred to bind at the front door of the catalytic pocket instead of the back door. The current results from this screening could provide a basis for the development of new PAD4 inhibitors.

Sago starch is traditionally used as food especially in Southeast Asia. Generally, sago is safe for consumption, biodegradable, easily available and inexpensive. Therefore, this research was done to expand the potential of sago by using it as a support for enzyme immobilization. In this study, ARM lipase, which was isolated fromGeobacillussp. strain ARM, was overexpressed inEscherichia colisystem and then purified using affinity chromatography. The specific activity of the pure enzyme was 650 U/mg, increased 7 folds from the cell lysate. The purified enzyme was immobilized in gelatinized sago and spray-dried by entrapment technique in order to enhance the enzyme operational stability for handling at high temperature and also for storage. The morphology of the gelatinized sago and immobilized enzyme was studied by scanning electron microscopy. The results showed that the spray-dried gelatinized sago was shrunken and became irregular in structure as compared to untreated sago powder. The surface areas and porosities of spray-dried gelatinized sago with and without the enzyme were analyzed using BET and BJH method and have shown an increase in surface area and decrease in pore size. The immobilized ARM lipase showed good performance at 60–80 °C, with a half-life of 4 h and in a pH range 6–9. The immobilized enzyme could be stored at 10 °C with the half-life for 9 months. Collectively, the spray-dried immobilized lipase shows promising capability for industrial uses, especially in food processing.

Background Although the development of antibiotic and antioxidant manufacturing, the problem of bacterial resistance and food and/or cosmetics oxidation still needs more efforts to design new derivatives which can help to minimize these troubles. Benzimidazo[1,2-c]quinazolines are nitrogen-rich heterocyclic compounds that possess many pharmaceutical properties such as antimicrobial, anticonvulsant, immunoenhancer, and anticancer. Results A comparative study between two methods, (microwave-assisted and conventional heating approaches), was performed to synthesise a new quinazoline derivative from 2-(2-aminophenyl)-1H-benzimidazole and octanal to produce 6-heptyl-5,6-dihydrobenzo[4,5]imidazo[1,2-c]quinazoline (OCT). The compound was characterised using FTIR, 1H and 13C NMR, DIMS, as well as X-ray crystallography. The most significant peak in the 13C NMR spectrum is C-7 at 65.5 ppm which confirms the cyclisation process. Crystal structure analysis revealed that the molecule grows in the monoclinic crystal system P21/n space group and stabilised by an intermolecular hydrogen bond between the N1–H1A…N3 atoms. The crystal packing analysis showed that the molecule adopts zig-zag one dimensional chains. Fluorescence study of OCT revealed that it produces blue light when expose to UV-light and its’ quantum yield equal to 26%. Antioxidant activity, which included DPPH· and ABTS·+ assays was also performed and statistical analysis was achieved via a paired T-test using Minitab 16 software with P

The binding characteristics of DNA in deep eutectic solvents (DESs), particularly the binding energy and interaction mechanism, are not widely known. In this study, the binding of tetrabutylammonium bromide (TBABr) based DES of different hydrogen bond donors (HBD), including ethylene glycol (EG), glycerol (Gly), 1,3-propanediol (1,3-PD) and 1,5-pentanediol (1,5-PD), to calf thymus DNA was investigated using fluorescence spectroscopy. It was found that the shorter the alkyl chain length (2 carbons) and higher EG ratios of TBABr:EG (1:5) increased the binding constant (Kb) between DES and DNA up to 5.75 × 105 kJ mol−1 and decreased the binding of Gibbs energy (ΔGo) to 32.86 kJ mol−1. Through displacement studies, all synthesised DESs have been shown to displace DAPI (4′,6-diamidino-2-phenylindole) and were able to bind on the minor groove of Adenine-Thymine (AT)-rich DNA. A higher number of hydroxyl (OH) groups caused the TBABr:Gly to form more hydrogen bonds with DNA bases and had the highest ability to quench DAPI from DNA, with Stern-Volmer constants (Ksv) of 115.16 M−1. This study demonstrated that the synthesised DESs were strongly bound to DNA through a combination of electrostatic, hydrophobic, and groove binding. Hence, DES has the potential to solvate and stabilise nucleic acid structures.

Gemcitabine (Gem) and cisplatin (Cis) are currently being used for lung cancer treatment, but they are highly toxic in high dosages. This research aimed to develop a niosome formulation containing a low-dosage Gem and Cis (NGC), as an alternative formulation for lung cancer treatment. NGC was prepared using a very simple heating method and was further optimized by D-optimal mixture design. The optimum NGC formulation with particle size, polydispersity index (PDI), and zeta potential of 166.45 nm, 0.16, and &minus, 15.28 mV, respectively, was obtained and remained stable at 27 &deg, C with no phase separation for up to 90 days. The aerosol output was 96.22%, which indicates its suitability as aerosolized formulation. An in vitro drug release study using the dialysis bag diffusion technique showed controlled release for both drugs up to 24 h penetration. A cytotoxicity study against normal lung (MRC5) and lung cancer (A549) cell lines was investigated. The results showed that the optimized NGC had reduced cytotoxicity effects against both MRC5 and A549 when compared with the control (Gem + Cis alone) from very toxic (IC50 &lt, 1.56 &micro, g/mL) to weakly toxic (IC50 280.00 &micro, g/mL) and moderately toxic (IC50 = 46.00 &micro, g/mL), respectively, after 72 h of treatment. These findings revealed that the optimized NGC has excellent potential and is a promising prospect in aerosolized delivery systems to treat lung cancer that warrants further investigation.

Site-directed mutagenesis of the oxyanion-containing amino acid Q114 in the recombinant thermophilic T1 lipase previously isolated from Geobacillus zalihae was performed to elucidate its role in the enzyme's enantioselectivity and reactivity. Substitution of Q114 with a hydrophobic methionine to yield mutant Q114M increased enantioselectivity (3.2-fold) and marginally improved reactivity (1.4-fold) of the lipase in catalysing esterification of ibuprofen with oleyl alcohol. The improved catalytic efficiency of Q114L was concomitant with reduced flexibility in the active site while the decreased enantioselectivity of Q114L could be directly attributed to diminished electrostatic repulsion of the substrate carboxylate ion that rendered partial loss in steric hindrance and thus enantioselectivity. The highest E-values for both Q114L (E-value 14.6) and Q114M (E-value 48.5) mutant lipases were attained at 50°C, after 12-16h, with a molar ratio of oleyl alcohol to ibuprofen of 1.5:1 and at 2.0% (w/v) enzyme load without addition of molecular sieves. Pertinently, site-directed mutagenesis on the Q114 oxyanion of T1 resulted in improved enantioselectivity and such approach may be applicable to other lipases of the same family. We demonstrated that electrostatic repulsion phenomena could affect flexibility/rigidity of the enzyme-substrate complex, aspects vital for enzyme activity and enantioselectivity of T1.

The properties of DNA in ionic liquids (ILs) have been well studied. However, it is not widely known about the quantitative analysis of ILs such as the binding profile, which could offer a detailed insight of their binding characteristic. In this study, the binding energy of alkylimidazolium-based ILs ([Cnbim]Br where n = 2, 4 and 6) to calf thymus DNA was determined using fluorescence spectroscopy. It was found that the binding constant increased while the values of binding Gibbs energy decreased linearly with increase of alkyl chain length of the ILs. Based on these data, the contribution of each methylene group in the tail of ILs in IL-DNA complex was determined. Moreover, low quenching constant was observed from the competitive displacement of intercalation of ethidium bromide to DNA, hence confirming that ILs are not intercalator. The length of alkyl chain contributed to the increase in the thermal stability of DNA as observed from UV–visible spectra while the CD results indicated that DNA retained its B-form without significant change in the conformation of its base pairs. The findings show that although the stability of DNA is mainly due to the electrostatic attraction between cationic head charge group of imidazolium cation and the DNA phosphate groups, the contribution from the length of alkyl chains also plays a significant role in IL-DNA complex.

The lipase catalysed synthesis of xylose caproate ester was performed by condensation of xylose, an aldopentose and caproic acid in organic solvents. A dual-solvent system containing DMSO and acetone (1:10 v/v) was used to determine the optimal conditions for the reaction. Different reaction parameters (solvent system, reaction time, substrate molar ratio and the amount of enzyme loaded) were studied. The highest conversion rate (64%) was obtained within 24 h with the optimal conditions of 16% (w/v) Novozym 435 and a molar ratio of xylose to caproic acid of 1:4.

Ionic liquids (ILs) were used in the dissolution of oil palm biomass, primarily empty fruit bunches (EFB), oil palm fronds (OPF), and oil palm trunks (OPT). These ILs acted as alternative solvents that could dissolve biopolymer molecules up to 5 wt.%. The IL, [emim][OAc] was the best solvent, dissolving EFB, OPF, and OPT of 99%, 100%, and 97%, respectively, at 100 ⁰C and 16 h. The lignin content of the regenerated oil palm solids for all biomass was quantified and showed significant reduction up to 35%; fiber length was also reduced as the heating time increased after IL dissolution. Also, the effect of ILs on the different parts of oil palm biomass fibers was thoroughly studied. The lignin content was quantified.

In-silico and empirical site-directed substitutions of oxyanion Q114 of the wildtype T1 lipase with that of hydrophobic Leu and Met residues were carried out to afford the Q114L and Q114M lipases, respectively. Using the esterification production of menthyl butyrate as a reaction model, evaluation on the catalytic efficiency of the three lipases was performed. It was found that Leu evidently improved the catalytic activity of the Q114L lipase, achieving the highest conversions of menthyl butyrate under varying experimental conditions that may be attributable to its lower total energy when compared with both the T1 and Q114M lipases. The diminishing catalytic activity of T1 lipase observable following substitution with Met (Q114M lipase) may be due to formation of three additional cavities within the vicinity of the mutation, lesser density of the protein core and susceptibility to high temperature, particularly under prolonged reaction time. Therefore, it can be concluded that the substitution of Leu into the oxyanion-114 had rendered favorable structural changes that enhanced the catalytic activity of the T1 lipase, envisaging that such approach may also be of applied value for improving the catalytic activity of other bacterial lipases within the I.5 family.

The compatibility and performance of an Isoreticular Metal-Organic Frameworks (IRMOF-1) impregnated with choline-based ionic liquids (ILs) for selective adsorption of H2S/CO2, were studied by molecular dynamics (MD) simulation. Cholinium alanate ([Chl][Ala]) was nominated as the suitable IL for impregnation into IRMOF-1, consistent with the low RMSD values (0.546 nm, 0.670 nm, 0.776 nm) at three IL/IRMOF-1 w/w ratios (WIL/IRMOF-1 = 0.4, 0.8, and 1.2). The [Chl]+ and [Ala]- ion pair was located preferentially around the carboxylate group within the IRMOF-1 framework, with the latter interacting strongly with the host than the [Chl]+. Results of radius of gyration (Rg) and root mean square displacement (RMSD) revealed that a ratio of 0.4 w/w of IL/IRMOF-1 (Rg = 1.405 nm; RMSD = 0.546 nm) gave the best conformation to afford an exceptionally stable IL/IRMOF-1 composite. It was discovered that the IL/IRMOF-1 composite was more effective in capturing H2S and CO2 compared to pristine IRMOF-1. The gases adsorbed in higher quantities in the IL/IRMOF-1 composite phase compared to the bulk phase, with a preferential adsorption for H2S, as shown by the uppermost values of adsorption ( [Formula: see text] = 17.954 mol L-1 bar-1) and an adsorption selectivity ( [Formula: see text] = 43.159) at 35 IL loading.

This work presents a molecular level investigation on the nature and mode of binding between imidazolium-based ionic liquids (ILs) ([Cnbim]Br where n = 2, 4, 6) with calf thymus DNA. This investigation offers valuable insight into the mechanisms of interactions that can affect the structural features of DNA and possibly cause the alteration or inhibition of DNA function. To expedite analysis, the study resorted to using molecular docking and COnductor like Screening MOdel for Real Solvents (COSMO-RS) in conjunction with fluorescence spectroscopic data for confirmation and validation of computational results. Both the fluorescence and docking studies consistently revealed a weak interaction between the two molecules, which corresponded to the binding energy of a stable docking conformation in the range of &minus, 5.19 to &minus, 7.75 kcal mol&minus, 1. As predicted, the rod-like structure of imidazolium-based ILs prefers to bind to the double-helix DNA through a minor groove. Interestingly, the occurrence of T-shape &pi, &pi, stacking was observed between the amine group in adenine that faces the aromatic ring of imidazole. In addition, data of COSMO-RS for the interaction of individual nucleic acid bases to imidazolium-based ILs affirmed that ILs showed a propensity to bind to different bases, the highest being guanine followed by cytosine, thymine, uracil, and adenine.

In this research, the palm oil ester (POE)- based nanoemulsion formulation containing quercetin for pulmonary delivery was developed. The nanoemulsion formulation was prepared by high energy emulsification method and then further optimized using D-optimal mixture design. The concentration effects of the mixture of POE:ricinoleic acid (RC), ratio 1:1 (1.50-4.50 wt.%), lecithin (1.50-2.50 wt.%), Tween 80 (0.50-1.00 wt.%), glycerol (1.50-3.00 wt.%), and water (88.0-94.9 wt.%) towards the droplet size were investigated. The results showed that the optimum formulation with 1.50 wt.% POE:RC, 1.50 wt.% lecithin, 1.50 wt.% Tween 80, 1.50 wt.% glycerol and 93.90 % water was obtained. The droplet size, polydispersity index (PDI) and zeta potential of the optimized formulation were 110.3 nm, 0.290 and －37.7 mV, respectively. The formulation also exhibited good stability against storage at 4℃ for 90 days. In vitro aerosols delivery evaluation showed that the aerosols output, aerosols rate and median mass aerodynamic diameter of the optimized nanoemulsion were 99.31%, 0.19 g/min and 4.25 µm, respectively. The characterization of physical properties and efficiency for aerosols delivery results suggest that POE- based nanoemulsion containing quercetin has the potential to be used for pulmonary delivery specifically for lung cancer treatment.

Purpose – The research was carried out in order to study the composition of minerals, content of total-K, total-Ca, total-Mg, and exchangeable of K, Ca, Mg in volcanish ash from Sinabung volcano eruption. Design/Methodology/Approach – The volcanic ash material in amount of 5 kg was collected from the depth of 0–20 cm and 21–41 cm. Mineral composition was determined by using line counting method; total contents of K, Ca, and Mg were measured by HCl 1N extraction, and exchangeable of K, Ca, and Mg was measured by NH4OAc 1N pH 7.0 extraction. Purpose – The results depicted in volcanic ash layer at the depth of 0–20 cm found some minerals such as plagioclase (34%), hypersthene (9%), augite (3%), hornblende/amphibole (5%), and volcanic glass (1%). These minerals were also found in different amounts at a depth of 21–41 cm. Hypersthene and amphibole were higher and augite was lower at a depth of 0–20 cm than 21–41 cm. The total content of K, Ca, and Mg was found to be 2.27%, 8.12%, and 2.28%, respectively, at a depth of 0–20 cm. The exchangeable of K, Ca, and Mg was found in an amount of 1.89 me/100 g, 20.71 me/100 g, and 1.62 me/100 g, respectively. The total content of K, Ca, and Mg was not available to plants but could potentially be as a source of plant nutrient after weathering while exchangeable form can be uptaken by plant directly. Research Limitations/Implications – Based on the composition of the minerals, total, and exchangeable of K, Ca, and Mg that the material of volcanic ash, it could potentially be used as source of fertilizers. Originality/Value – The composition of primary minerals contained in volcanic ash and to know the amount of elements K, Ca, and Mg-associated minerals either in total or exchange.

Docetaxel has demonstrated extraordinary anticancer effects on lung cancer. However, lack of optimal bioavailability due to poor solubility and high toxicity at its therapeutic dose has hampered the clinical use of this anticancer drug. Development of nanoemulsion formulation along with biocompatible excipients aimed for pulmonary delivery is a potential strategy to deliver this poorly aqueous soluble drug with improved bioavailability and biocompatibility. In this work, screening and selection of pharmaceutically acceptable excipients at their minimal optimal concentration have been conducted. The selected nanoemulsion formulations were prepared using high-energy emulsification technique and subjected to physicochemical and aerodynamic characterizations. The formulated nanoemulsion had mean particle size and ζ-potential in the range of 90 to 110 nm and − 30 to − 40 mV respectively, indicating high colloidal stability. The pH, osmolality, and viscosity of the systems met the ideal requirement for pulmonary application. The DNE4 formulation exhibited slow drug release and excellent stability even under the influence of extreme environmental conditions. This was further confirmed by transmission electron microscopy as uniform spherical droplets in nanometer range were observed after storage at 45 ± 1 °C for 3 months indicating high thermal stability. The nebulized DNE4 exhibited desirable aerosolization properties for pulmonary delivery application and found to be more selective on human lung carcinoma cell (A549) than normal cell (MRC-5). Hence, these characteristics make the formulation a great candidate for the potential use as a carrier system for docetaxel in targeting lung cancer via pulmonary delivery.