Journal of Chemistry (2024)

Furong Ding|Xia Wu|...|Minyi Tian

Hedychium flavum is an edible, medicinal, and aromatic plant widely cultivated for its essential oil. So far, little studies have been done on its phytoconstituents and bioactivities. Hence, the research aimed to determine the chemical constituents of leaf essential oil (L-EO) and stem essential oil (S-EO) of H. flavum and first estimate their antibacterial, antioxidant, cytotoxic, and enzyme inhibitory activities. According to gas chromatography-flame ionization detector/mass spectrometer (GC-FID/MS) assay, L-EO was mainly composed of β-pinene (33.4%), α-pinene (10.4%), humulene (6.8%), β-caryophyllene (6.0%), eucalyptol (6.0%), caryophyllene oxide (5.5%), endo-borneol (3.8%), humulene epoxide II (3.7%), and D-limonene (3.2%). The predominant components of S-EO were β-pinene (17.2%), eucalyptol (9.7%), nerolidol (7.8%), α-phellandrene (6.7%), α-pinene (5.8%), β-caryophyllene (5.4%), terpinen-4-ol (4.5%), D-limonene (4.4%), p-cymene (3.7%), endo-borneol (3.5%), and α-terpineol (3.5%). For the bioactivities, L-EO and S-EO showed strong antibacterial activity against Escherichia coli, Enterococcus faecalis, and Bacillus subtilis with the minimum inhibitory concentration (MIC) of 9.77–625.00 µg/mL and the minimum bactericidal concentration (MBC) of 9.77–1250.00 µg/mL. Both L-EO and S-EO exhibited moderate antioxidant activity in the DPPH (14.52 ± 0.93 mg/mL and 4.73 ± 0.15 mg/mL, respectively) and ABTS (4.05 ± 0.75 mg/mL and 2.38 ± 0.14 mg/mL, respectively) free radical scavenging capacity. S-EO showed selective cytotoxicity on human leukemic K562 cell line (IC₅₀ = 93.94 ± 0.91 µg/mL), which was nearly three times that of noncancer L929 cell line (IC₅₀ = 294.49 ± 9.40 µg/mL). In enzyme inhibitory properties, L-EO exerted a potent inhibition on α-glucosidase (IC₅₀ = 1.03 ± 0.02 mg/mL), and both essential oils had weak inhibition against cholinesterase and tyrosinase. Thus, H. flavum L-EO and S-EO possess antibacterial, antioxidant, cytotoxic, and enzyme inhibitory activities with potential for exploitation in the food, cosmetic, and pharmaceutical industries.

Samuel Lugrie Kipo|Noble Kuntworbe|...|Marcel Tunkumgnen Bayor

Pharmaceutical excipients are classified based on the function(s) in the processing and/or finished product. However, functionality evaluations, procedures, and related acceptance criteria for excipients tend to depend on the dosage form, and assessment is usually done on a case-by-case basis. This means that any useful and reliable evaluation of the overall functionality-related properties is only possible within the context of the specific formulation method. This study evaluated the physicochemical, functional, and related properties of purified gum obtained from the stem bark of the Cussonia arborea tree. The purified gum was acidic (pH 5.32–5.50) with percentage (%) moisture content and insoluble matter of 13.33 ± 0.33 and 0.47 ± 0.01, respectively. Moreover, it was soluble in all the aqueous-based solvents but insoluble in all the organic solvents. The total ash of the gum was higher than that of international standard gum Arabic. Micromeritic properties indicated the need for a flow aid to improve flowability. Six formulated batches of tablets containing 0.5–5%w/w of gum, respectively, were generally soft with none passing the USP standard of drug dissolution indicating poor tablet binding and drug-releasing properties. The disintegration action of CAPG was poor (only batches containing 0.5 and 1% CAPG passed) and was not comparable to that of the standard corn starch. The gum was therefore considered a poor disintegrant and binder in the formulation of conventional release tablets.

Meghalatha T. S.|Arumugam Suresh|...|Asaithambi Perumal

Cancer is a serious health problem, with a rising trend in its occurrence documented globally. Female breast cancer is the most common type of cancer worldwide with treatment consisting of different strategies like mastectomy, chemotherapy, and radiotherapy. Anticancer property has been studied in withaferin-A (WA), a bioactive compound of Withania somnifera. Another natural substance derived from bees, propolis, has been investigated for many beneficial effects on human diseases. The current study aims to investigate the ameliorative efficacy and antiproliferative potential of combinational drug therapy of withaferin-A and propolis on breast cancer cells. By evaluating the levels of glycoproteins, nucleic acids, and the marker enzymes in benzo[a]pyrene-induced breast cancer-bearing female Wistar rats, the pharmacodynamic effects of withaferin-A and propolis drug combination were examined. Biochemical analysis of DNA, RNA, and protein levels in the liver demonstrated typical results after propolis therapy. Withaferin-A and propolis drug combination treatment significantly decreased nucleic acid synthesis, indicating that combination chemotherapy has increased breast tumoricidal efficiency. The pharmacological combination therapy exhibited the capacity to control glycoproteins associated with tumor growth (hexose, hexosamine, and sialic acid), with a considerable decrease in their levels detected. Histopathological analysis of the mammary glands demonstrated a decrease in hyperplasia and cell proliferation, indicating that the treatment has the ability to reverse architectural and morphological abnormalities associated with breast cancer. This study found that natural drug compounds in combination have shown regenerative and regulating effects when given to rats carrying the breast cancer gene.

Stanley Numbonui Tasheh|Nyiang Kennet Nkungli|...|Julius Numbonui Ghogomu

In silico investigation of the effects of a molecule’s framework and surroundings on its nonlinear optical (NLO) response is still an active topic of study in the fields of photonics and optoelectronics. NLO materials play a crucial role in modern photonics and optoelectronic technologies. Presented here is a comprehensive theoretical analysis of the structural, topological, and NLO features of 1-methylurea butanedioic acid (MUBA) alongside solvent effects (water, DMSO, and benzene) using the DFT method at the B3LYP(D4)/6–311++G(d,p) level. Geometric and infrared parameters were calculated and compared with experimental values. The analysis using atoms in molecules (AIM) and the independent gradient model (IGM) reveals the presence of two noncovalent intermolecular interactions: N₄–H₁₆⋯O₁₂ and O₆–H₂₅⋯O₃, which stabilize the crystal structure. The natural bond orbital (NBO) analysis reveals that the LP(1)N₄ ⟶ (C₂-O₃) interaction is the most stabilizing and is enhanced in solvent environments. NLO data show that the first () and second () hyperpolarizability values of MUBA are approximately 0.6–1.1 and 8.3–17.0 times higher than those of urea. In addition, the quadratic and cubic responses of MUBA are significantly reduced and increased, respectively, in solvent environments. Based on its NLO susceptibilities, MUBA exhibits SHG, EOPE, OKE, and EFISHG properties, suggesting its potential application in the production of optoelectronic devices and optical limiting. This study enhances our understanding of the factors influencing the NLO behaviour of organic crystals, providing valuable insights for designing materials with enhanced NLO characteristics. The implications extend to industries such as telecommunications and computing, where faster data transmission rates are in high demand.

Alaa M. Al-Ma’abreh|Dareen A. Hmedat|...|Mariam A. Hamed

In this study, activated carbon cloth (ACC) derived from cypress fruit was employed to investigate the adsorption of Pb²⁺, Cd²⁺, and Co²⁺ from synthetic aqueous systems. The correlation between adsorption features (pH, adsorbent dosage, temperature, initial ion concentration, and contact time) and adsorbent removal efficiency was investigated. Analysis by FT-IR, SEM, and EDS was employed to confirm the adsorption of metal ions onto the ACC. Results revealed the best adsorption efficiencies for heavy metal ions were attained at pH = 7, 11, 6; the adsorbent dosage of 0.06, 0.08, and 0.04 g for Pb²⁺, Cd²⁺, and Co²⁺, respectively; the ion initial concentration of 50 mg·L⁻¹ for Pb²⁺ and 70 mg·L⁻¹ for both Co²⁺ and Cd²⁺; and contact time of 90 minutes for both Pb²⁺ and Co²⁺ and 120 minutes for Cd²⁺. Kinetic studies exposed the second-order adsorption of all aforementioned heavy metal ions. Additionally, the equilibrium data were fitted by Langmuir and Freundlich’s isotherms, while the former performed better than the latter. The maximum adsorption capacity values for Pb²⁺, Co²⁺, and Cd²⁺ were attained to 81.87, 55.30, and 117.3 mg·g⁻¹, respectively. Considering the thermodynamic data, the studied processes were exothermic and spontaneous.

Kumar G.|Saravanan Kothandaraman|...|Sajjad Hussain

The study aims to understand the hydrochemical characteristics and groundwater suitability for agricultural and drinking purposes. For this purpose, 21 groundwater samples were collected, and major physicochemical parameters such as pH, EC, TDS, temp, salinity, Ca²⁺, Mg²⁺, Na⁺, K⁺, HCO₃⁻, Cl⁻, and SO₄²⁻ were analyzed, followed by the standard analytical procedures. Different groundwater quality graphical representations were constructed by using Aqua Chem software. The results indicate groundwater samples were alkaline with fresh to moderate saline in nature, sixty-eight percent of the samples were suitable for drinking in accordance with WHO, and thirty-two percent of the samples were unsuitable due to the excess amount of different ionic concentrations derived from natural and various anthropogenic sources. Irrigation water quality parameters such as SAR, EC, PI, Na %, RSBC, MR, and KR were used to understand the irrigation suitability. The US salinity diagram exemplifies that most groundwater samples fall in the C3S1 category with high salinity hazard and low alkali hazard. The Wilcox plot reveals that 80% of the samples were found under very good to permissible limits, and few samples fall with doubtful to unsuitable quality due to the excess amount of alkali and salinity. Permeability index values show that groundwater is suitable for irrigation. Three major hydrochemical facies were identified with the dominance order of mixed CaMgCl, NaCl, and CaCl. Gibb’s plot suggests that evaporation and rock-water interaction are the dominant natural mechanisms controlling the groundwater chemistry in the present study area.