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All Journal Walisongo Journal of Chemistry Acta Chimica Asiana
Osi, Valentine
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Chemistry

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Screening, molecular docking and dynamic simulations of bioactive compounds from Prunus africana’s stem bark for potential prostate cancer inhibitors Odozi , Nnenna Winifred; Osi, Valentine
Acta Chimica Asiana Vol. 8 No. 1 (2025)
Publisher : The Indonesian Chemical Society, Chapter Nusa Tenggara and The University of Mataram

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.29303/aca.v8i1.224

Abstract

Prostate cancer is a major health problem for men, with few effective treatment choices. The growing interest in plant-based medicines needs more research into their safety and efficacy. In this study, twenty-seven (27) phytochemicals found in Prunus africana stem bark are evaluated using in silico methodologies such as toxicological and virtual screening, molecular docking, and molecular dynamics simulations. The PASS server projected that twenty (20) of these chemicals had anticancer properties. Molecular docking studies revealed that four bioactive compounds—β-Sitosterol (-8.9 kcal/mol), Campesterol (-8.7 kcal/mol), Prunetrin (-8.7 kcal/mol), and Stigmastan-3,5-diene (-8.7 kcal/mol)—have higher binding affinities than Flutamide (-8.6 kcal/mol), a commonly androgen receptor inhibitor. Further molecular dynamics simulations indicated that these compounds have comparable or greater stability than Flutamide. These data indicate that Prunus africana-derived phytochemicals could be viable candidates for prostate cancer treatment, necessitating further experimental validation.
CONDUCTIVITY OF SODIUM HALIDES IN BINARY MIXTURES OF ETHYLENE AND PROPYLENE GLYCOL WITH WATER Cookey, Grace Agbizu; Osi, Valentine; Umah, Favour Chidera
Walisongo Journal of Chemistry Vol. 8 No. 1 (2025): Walisongo Journal of Chemistry
Publisher : Department of Chemistry Faculty of Science and Technology UIN Walisongo

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.21580/wjc.v8i1.25608

Abstract

The conductivity behavior of sodium halides (NaBr and NaCl) in binary solvent mixtures of water with ethylene glycol (EG) and propylene glycol (PG) is crucial for optimizing electrolyte formulations in industrial applications. This study investigated the effects of varying glycol mole fractions (0 to 0.9) and salt concentrations (0.01 g to 0.13 g) on specific conductivity. The measurements were performed using a calibrated conductivity meter at room temperature (30 ± 2°C). The results revealed distinct patterns affected by solvent composition and salt type. In PG-water mixtures, specific conductivity increased with higher PG content; NaBr values rose from 1.02 μS/cm at a 0 mole fraction to 5.78 μS/cm at a 0.9 mole fraction for 0.01 g of NaBr. NaCl showed a similar but less pronounced trend, ranging from 0.4 μS/cm to 2.02 μS/cm under comparable conditions. Conversely, EG-water mixtures exhibited decreasing conductivity with increasing EG content, as NaBr values declined from 7.45 μS/cm at 0 mole fraction to 0.67 μS/cm at 0.9 mole fraction. These higher conductivity values of NaBr were attributed to its larger ionic radius and greater ionic mobility. These findings shed lights on ion–solvent interactions in mixed-solvent systems and have potential applications in electrolytic processes, energy storage, and industrial formulations requiring precise conductivity control.
Co-Authors Cookey, Grace Agbizu Odozi , Nnenna Winifred Umah, Favour Chidera