DEPARTMENT OF PHARMACEUTICAL CHEMISTRY

Malaria is a life-threatening disease spread to humans by some types of mosquitoes. It is mostly found in tropical countries. It is preventable and curable. Because current medication have begun to lose their effectiveness due to resistance in the causative agent, Plasmodium, there is need to develop new antimalarial lead candidates. Using an in silico approach, this study aimed to explore the bioactive compounds present in the Piper guineense and Chrysobalanus icaco with the possibility of inhibiting plasmepsin II (PDB ID:1LF3), a drug target protein of Plasmodium falciparum. Dihydroartemisinin was used as a positive control in
this study to explore the possible function of plasmepsin II. The software used include; PyRx, PyMol, ProTox-3.0, Biovia Discovery Studio 2020, and SwissADME web server; the databases used were Protein Data Bank (PDB) and PubChem. The docking study revealed that β-Cubebene (P. guineense) and Spiro[androst-5-ene-17,1'- cyclobutan]-2'-one, 3-hydroxy-, (3beta,17beta)- (C. icaco) have the highest binding free energies of -7.4kcal/mol and -9.1kcal/mol respectively with the target protein, Plasmepsin II. Compounds from Piper guineense; Epiglobulol, (-)-alpha-Copaene, Agarospirol, 4,6,6- Trimethyl-2-(3-methylbuta-1,3-dienyl)-3-oxatricyclo[5.1.0.0(2,4)]octane, Bulnesol had similar amino acid interaction as the positive control, Dihydroatremisinin (DHA) but with however lower binding affinities compared to it. In conclusion, compounds from Piper guineense presented with more promising bioactive compounds for antimalarial drug development. Further analytical study can, therefore be done
to establish evidence of concept and promote the development of new antimalarial lead candidates.

Since the beginning of time, specific pathological illnesses have been treated using a well-known therapeutic approach known as phytomedicine, a branch of traditional medicine. In folklore medicine, Ficus capensis (Sims) G.Don. is frequently used for
the treatment of a wide range of illnesses, including tumors, inflammation, cough, rheumatism, fever, diarrhea, wounds, and in the prevention of numerous health issues. Regarding their numerous medical and pharmacological applications, however, little
is known about their real phytochemical composition. Using suggested analytical techniques, the phytochemical components of ficus capensis leaf were examined in this study through preliminary and chromatographic examination. The results showed
the existence of bioactive substances as phenols, alkaloids, tannins, saponins, and flavonoids. The fact that so many of these phytochemicals are present indicates that ficus capensis extract has some potential for use in medicine. Some of the bioactive
substances found in plants that have been identified have documented medical and physiological advantages.

Antimicrobial resistance (AMR) poses a growing global health threat, necessitating the development of alternative therapeutic agents. Cymbopogon citratus (lemongrass), a perennial herb rich in bioactive compounds such as citral, geraniol, and flavonoids, has demonstrated significant antimicrobial, antioxidant, and anti-inflammatory properties. This study investigates the antimicrobial efficacy of soap formulated with Cymbopogon citratus extract obtained via n- hexane solvent extraction. Fresh Cymbopogon citratus leaves were collected from Obagie community, Edo State, Nigeria, shade-dried, and pulverized. A total of 500 g of powdered leaves was macerated in 2.5 L of analytical-grade n-hexane for seven days at room temperature. The extract was filtered and concentrated using a rotary evaporator at 40 °C. Phytochemical screening of the n-hexane extract confirmed the presence of alkaloids, flavonoids, saponins, terpenoids, and phenolic compounds. Soap was prepared via cold saponification method using palm and coconut oils. Antimicrobial assays were conducted on the extract and soap using concentrations of 100 mg/ml, 200 mg/ml, and 400 mg/ml against bacterial and fungal strains. The n-hexane extract showed the highest zones of inhibition against Staphylococcus aureus (28 mm) and Klebsiella pneumoniae (26 mm) at 400 mg/ml. The formulated soap demonstrated notable activity against Pseudomonas aeruginosa (20 mm), Klebsiella pneumoniae (17.5 mm), and Penicillium spp. (22.5 mm) These findings support the potential of Cymbopogon citratus-based soap as a natural, safe, and effective topical antimicrobial agent, particularly in resource-limited settings.

Hypertension affects approximately 1.3 billion people globally and remains a leading cause of cardiovascular morbidity and mortality. Despite available treatments, challenges including resistant hypertension, poor adherence, and adverse effects persist. This study employed integrated computational and experimental approaches to design and synthesize novel imidazole-based antihypertensive compounds. Molecular docking using AutoDock Vina evaluated four imidazole derivatives against key hypertension-related targets: 6L88, 7BVQ, 5XPR, and 1O86. The compound 2-hexyl-4-phenyl-1H-imidazole exhibited superior binding with affinities of -6.3 to -7.9 (kcal/mol) to all the targets used. SwissADME analysis predicted favorable pharmacokinetics: high gastrointestinal absorption, optimal lipophilicity, and full Lipinski compliance. ProTox-3.0 toxicity profiling also showed acceptable safety with no predicted mutagenicity, carcinogenicity, immunotoxicity, or cytotoxicity. Based on these results, 2-hexyl-4-phenyl-1H-imidazole was synthesized via Debus-Radziszewski condensation with 77.3% yield and melting point of 184-186°C. Structure-activity analysis confirmed both hexyl and phenyl substituents are essential for optimal binding. This work demonstrates rational drug design principles in identifying promising antihypertensive leads and establishes a foundation for developing imidazolebased cardiovascular agents