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Abstract Background Chemotherapies target the PfEMP-1 and PfPKG proteins in Plasmodium falciparum, the parasite that causes malaria, in an effort to prevent the disease’s high fatality rate. This work identified the phytochemical components of Nauclea latifolia roots and docked the chemical compounds against target proteins, and examined the in vivo antiplasmodial effect of the roots on Plasmodium berghei-infected mice. Methods Standard protocols were followed for the collection of the plant’s roots, cleaning, and drying of the roots, extraction and fraction preparation, assessment of the in vivo antiplasmodial activity, retrieval of the PfEMP-1 and PfPKG proteins, GCMS, ADME, and docking studies, chromatographic techniques were employed to separate the residual fraction’s components, and the Swis-ADME program made it possible to estimate the drug’s likeness and pharmacokinetic properties. The Auto Dock Vina 4.2 tool was utilized for molecular docking analysis. Results The residual fraction showed the best therapeutic response when compared favorably to amodiaquine (80.5%) and artesunate (85.1%). It also considerably reduced the number of parasites, with the % growth inhibition of the parasite at 42.8% (D2) and 83.4% (D5). Following purification, 25 compounds were isolated and characterized with GCMS. Based on their low molecular weights, non-permeation of the blood–brain barrier, non-inhibition of metabolizing enzymes, and non-violation of Lipinski’s criteria, betulinic and ursolic acids were superior to chloroquine as the best phytochemicals. Hence, they are lead compounds. Conclusion In addition to identifying the bioactive compounds, ADME, and docking data of the lead compounds as candidates for rational drug design processes as observed against Plasmodium falciparum target proteins (PfEMP-1 and PfPKG), which are implicated in the pathogenesis of malaria, the study has validated that the residual fraction of N. latifolia roots has the best antiplasmodial therapeutic index.

Abstract Poor handling of potable water is a well-known route of contamination. Despite this, Nigeria’s most consumed packaged potable water called “sachet” or “pure water” is still poorly handled with long hours of exposure to sunlight which may affect its quality. This study examined the potential deterioration of the sachet water quality (potential toxic metals and bacteriological), and the health implication posed by long-time exposure to sunlight. Collected water samples were subjected to physiochemical analysis, metal analysis, risk assessment, and microbiological examination. Three sachet water brands (n = 4 bags per brand) exposed to sunlight daily for 14, 28, and 42 days were analysed for potentially toxic metals, and health risk assessments (Average daily dose-ADD, hazard quotient-HQ, hazard index-HI, and carcinogenic risk-CR). The physicochemical, and microbiological (total heterotrophic bacteria count-THBC, and total coliform count-TCC) parameters were equally analysed using the Kirby Bauer and pour plate technique. In all brands, the levels of physicochemical parameters (except pH), and potential toxic metals were comparatively higher than the control in an exposure time-dependent fashion. Furthermore, all the exposed samples failed to meet the safety limits of the WHO, and national standards (NAFDAC and NDSWQ) for drinking water. Among the metals, zinc was the most ingested metal in all the brands. The ADD, HQ, and HI evaluations revealed that consuming the exposed water could lead to higher accumulation of Cr, Cd, Pb, As, and Ni in the body following exposure. The CR of Cr, As, and Ni after exposure to sunlight were > than the safe value (10–4), implying the likelihood of cancer after over 60 years. Microbial counts increased with the length of exposure, and all the isolates showed pathogenicity and multidrug resistance. The potential health risk inherent in sachet water after exposure to sunlight has significant health implications for consumers.

Cissampeline, a highly promising natural substance derived from medicinal plants of the Cissampelos genus, has recently garnered significant interest due to its potent antiviral properties against a broad spectrum of viral infections. In this comprehensive study, we employed gd3bj-B3LYP/def2svp level of theory to investigate the impact of polar solvation on the molecular structure, dynamical stability, spectroscopy, nature of bonding, and antiviral inhibitory potential of Cissampeline. Our results demonstrated excellent agreement between the theoretically characterized structure and the experimentally determined one. Interestingly, we observed that in the absence of a solvent environment, the gas phase exhibited shorter bond angles compared to when different solvents were utilized, indicating reduced solvent interactions. Regarding solvation dynamics, we found that the total energy of the structure, when optimized in different solvents, followed the order DMSO > MeOH > Water > Gas, with corresponding total final energies of 1736.599 > 867.932 > 837.760 > 413.989 kcal/mol, respectively. Furthermore, NBO analysis revealed the strength of electron delocalization, with the order of perturbation energies being DMSO > MeOH > H2O > Gas phase, measured at 626.07 > 241.40 > 238.65 > 72.93 kcal/mol, respectively. Particularly noteworthy was the σ-σ* transition in the DMSO solvent phase, displaying the highest perturbation energy of 626.07 kcal/mol. FMO analysis provided insights into the energy levels of the studied species, with values of 4.5432 eV for Gas, 4.5250 eV for MeOH, 4.5247 eV for H2O, and 4.5242 eV for DMSO, respectively. Regarding the interaction of Cissampeline with amino acid residues, we found that the ligand exhibited the highest binding affinity with 3MX2 at -7.7 kcal/mol, followed by CMPL + 3T5N at -7.3 kcal/mol, and CMPL + 3MX5 at -6.0 kcal/mol. In comparison, the standard drug RIBAV only displayed successful interaction with 3MX2, showing the least binding affinity at -5.8 kcal/mol. This study showed highlights the remarkable potential of Cissampeline as an effective antiviral agent and sheds light on the importance of considering solvation effects in molecular investigations.

The unrelenting menace of the Lassa virus, characterized by its high mortality rate and the potential for global dissemination, underscores an urgent call for its comprehensive eradication to safeguard global public health. In light of this, this research embarked on an extensive investigation of trans-N-feruloyltyramine (FLTM), a compound derived from Cissampelos pareira. This study encompassed a thorough examination of its structural characteristics, utilizing spectroscopic analyses including FT-IR, UV, and NMR, with the aim of elucidating its electronic, structural, and biological properties. Seamlessly integrating experimental and theoretical approaches at the DFT/B3LYP/def2SVP level of theory in FLTM_dmso, FLTM_gas, FLTM_H2O, and FLTM_MeOH solvation. Moreover, solvation dynamic simulation highlighted FLTM's heightened total energy and enhanced solubility across dimethyl sulfoxide (DMSO), water (H2O), and methanol (MeOH) phases, signifying efficient distribution to target sites and emphasizing its potential as a drug candidate. Conversely, FLTM_gas exhibited lower total energy. Electronic properties further elucidated FLTM's reactivity and kinetic stability, with FLTM_DMSO displaying the lowest energy gap among solvents and corresponding values of 1.4168, 4.2159, 4.2175, and 4.2749 eV. These findings mirrored the compound's higher reactivity and lower kinetic stability compared to FLTM_H2O, FLTM_gas, and FLTM_MeOH, aligning with principles of chemical hardness and softness. Results of the molecular docking introduced FLTM as a potential Lassa fever treatment candidate, surpassing Ribavirin in binding affinities with Lassa virus target receptors. FLTM exhibited binding energies of -6.5 kcal/mol, -7.2 kcal/mol, and -8.2 kcal/mol in 7UOT, 3MX5, and 3MX2, respectively, establishing interactions with crucial amino acid residues. These findings strongly advocate for FLTM's efficacy, meriting further in vitro and in vivo investigations for clinical validation.

Abstract Background One of the main challenges of wound healing is infection with multi-drug resistant (MDR) bacteria such as Staphylococcus aureus. The spectrum of antibiotics used to treat them is declining; thus, there is a need for alternatives. Our study was designed to evaluate the antimicrobial properties of honey, its pharmacokinetics (ADMET) properties and in-silico analysis of its bioactive compounds against dihydropteroate synthase of S. aureus using trimethoprim as control. Methods Standard protocols were employed in collection and preparation of samples, generation of canonical strings, and conduction of microbiological analyses. Bioactive compounds’ ADMET properties were evaluated using the SWISSADME and the MCULE toxicity checker tools. The MCULE one-click docking tool was used in carrying out the dockings. Results The gas chromatography-mass spectrophotometry revealed twenty (20) bioactive compounds and was dominated by sugars (> 60%). We isolated a total of 47 S. aureus isolates from the wound samples. At lower concentrations, resistance to trimethoprim (95.74 to 100.00%) was higher than honey (70.21 to 96.36%). Only seven (7) isolates meet Lipinski’s rule of five and ADMET properties. The docking scores of the bioactive compounds ranged from -3.3 to -4.6 while that of trimethoprim was -6.1, indicating better binding or interaction with the dihydropteroate synthase. The bioactive compounds were not substrates to P450 cytochrome enzymes (CYP1A2, CYP2CI9 and CYP2D6) and p-glycoprotein, indicating better gastrointestinal tract (GIT) absorption. Conclusion The favourable docking properties shown by the bioactive compounds suggest they could be lead compounds for newer antimetabolites for management of MDR S. aureus.

Abstract Background Acquired immunodeficiency syndrome (AIDS) is an acquired defect of the cellular immunity associated with the infection by the human immunodeficiency virus (HIV). The disease has reached pandemic proportion and has been considered a public health concern. This study is aimed at analyzing the trend of HIV/AIDS research in Nigeria. Method We used the PUBMED database to a conduct bibliometric analysis of HIV/AIDS-related research in Nigeria from 1986 to 2021 employing “HIV”, “AIDS”, “acquired immunodeficiency syndrome”, “Human immunodeficiency virus”, and “Nigeria” as search description. The most common bibliometric indicators were applied for the selected publications. Result The number of scientific research articles retrieved for HIV/AIDS-related research in Nigeria was 2796. Original research was the predominant article type. Articles authored by 4 authors consisted majority of the papers. The University of Ibadan was found to be the most productive institution. Institutions in the United States dominated external production with the University of Maryland at the top. The most utilized journal was PLoS ONE. While Iliyasu Z. was the most productive principal author, Crowel TA. was the overall most productive author with the highest collaborative strength. The keyword analysis using overlay visualization showed a gradual shift from disease characteristics to diagnosis, treatment and prevention. Trend in HIV/AIDS research in Nigeria is increasing yet evolving. Four articles were retracted while two had an expression of concern. Conclusion The growth of scientific literature in HIV/AIDS-related research in Nigeria was found to be high and increasing. However, the hotspot analysis still shows more unexplored grey areas in future.

Article Highlights Sachet water microplastics altered the physicochemistry of the soil. Sachet water microplastics enhance typical degraders while deselecting pathogens Microplastics degraders showed higher multi-drug resistance than the non-degraders.

Abstract Background Staphylococcus aureus has prevailed against the majority of antibiotics currently in clinical use, making it a significant global public health problem. As a safer alternative, bioactive compounds have been explored. Annona muricata has been shown to possess antimicrobial activity. However, there are few reports on the molecular activity of A. muricata bioactive compounds against S. aureus. Thus, this study was aimed at evaluating the antimicrobial activity of its crude extract as well as investigating the potential of its bioactive compounds against the Cap5O capsular polysaccharides (CPS) of S. aureus via molecular docking. Methods Collection of plant leaves, preparation of extracts, anti-nutrient analysis, phytochemical screening via crude method and gas chromatography-mass spectrophotometer (GC-MS), isolation and characterization of S. aureus and the antimicrobial activity test were all done using standard protocols. Molecular docking was done using the MCULE online tool with emphasis on docking scores, toxicity, and other properties. Results Crude screening of the extracts showed the presence of polyphenols, hydroxyanthraquinones, reducing compounds, flavonoids, saponins, glycosides, alkaloids, anthraquinones, phlobatannins and tannins in different concentrations. Anti-nutrient analysis showed the presence of allowable levels of evaluated anti-nutrients. GC-MS revealed a total of twenty-nine (29) bioactive compounds, out of which only 4 (13.80%) docked without toxicity and these were bicyclo[4.1.0]heptan-2-one 6-methyl, trichloromethane, carbonic acid 2-dimethylaminoethyl propyl ester, and 1-methyl-4-phenyl-5-thioxo-1,2,4-triazolidin-3-one on either the NAD-binding or C-terminal substrate binding domain of Cap5O. Conclusion Results obtained show that Cap5O could be a potential drug target for multi-drug resistant S. aureus, however, further studies aimed at evaluating these bioactive compounds individually and in combination are highly needed.