Molecular docking as a tool for the discovery of molecular targets of nutraceuticals in diseases management.

Molecular docking is a computational technique that predicts the binding affinity of ligands to receptor proteins. Although it has potential uses in nutraceutical research, it has developed into a formidable tool for drug development. Bioactive substances called nutraceuticals are present in food sources and can be used in the management of diseases. Finding their molecular targets can help in the creation of disease-specific new therapies. The purpose of this review was to explore molecular docking's application to the study of dietary supplements and disease management. First, an overview of the fundamentals of molecular docking and the various software tools available for docking was presented. The limitations and difficulties of using molecular docking in nutraceutical research are also covered, including the reliability of scoring functions and the requirement for experimental validation. Additionally, there was a focus on the identification of molecular targets for nutraceuticals in numerous disease models, including those for sickle cell disease, cancer, cardiovascular, gut, reproductive, and neurodegenerative disorders. We further highlighted biochemistry pathways and models from recent studies that have revealed molecular mechanisms to pinpoint new nutraceuticals' effects on disease pathogenesis. It is convincingly true that molecular docking is a useful tool for identifying the molecular targets of nutraceuticals in the management of diseases. It may offer information about how nutraceuticals work and support the creation of new therapeutics. Therefore, molecular docking has a bright future in nutraceutical research and has a lot of potentials to lead to the creation of brand-new medicines for the treatment of disease.

Anti-arthritic potential of ethanol and aqueous extracts of stem bark of Cleistopholis patens on complete Freund's adjuvant-induced rheumatoid arthritis in rats.

BACKGROUND: Traditional medicine intervention has been used in rheumatoid arthritis (RA) treatment due to limitations of conventional drugs. OBJECTIVE: This study aimed at evaluating the anti-arthritic potentials of ethanol and aqueous extracts of stem bark of Cleistopholis patens (SBCP) in complete Freund's adjuvant (CFA) induced rheumatoid arthritis in rats. MATERIALS AND METHODS: Rheumatoid arthritis was induced in groups 2 to 9 by intradermal injection of 0.1 mlkg-1 chicken type II collagen in CFA into the left hind paw of the rats. Group 1 served as normal control. Group 2 (negative control) received 5 mlkg-1 body weight normal saline while group 3 (positive control) received 10 mg/kg body weight standard drug (indomethacin). Groups 4 to 9 received varied doses of the extracts. After 10 days of RA induction, rats were treated with ethanol and aqueous extracts of SBCP orally at a dose of 400, 600 and 800 mgkg-1 for 21 days. The paw size, body weight changes, inflammatory parameters, lipid peroxidation maker and malondialdehyde (MDA) were assessed. RESULTS: Rheumatoid arthritis induction caused marked (p < 0.05) increase in paw size, inflammatory makers and MDA while significant (p < 0.05) reduction was observed in body weight relative to normal control. Treatment with extracts analogous to indomethacin markedly (p < 0.05) decreased the paw size and caused weight gain while the altered inflammatory parameters and MDA were reversed relative to negative control. CONCLUSION: The findings suggest that the extracts of SBCP have good antiarthritic potentials comparable to indomethacin and hence could be used in rheumatoid arthritis management.

Comparison of Serum Calcium and Magnesium Between Preeclamptic and Normotensive Pregnant Nigerian Women in Abakaliki, Nigeria.

BACKGROUND: Evidence suggests the involvement of calcium and magnesium metabolism in the pathophysiology of preeclampsia. However, findings from studies are heterogenous and inconsistent. AIM: The study aimed to compare the total serum calcium and magnesium levels in preeclamptic women with that of normotensive pregnant women. SUBJECTS AND METHODS: A cross-sectional subjects of eighty pregnant women living in Abakaliki, Ebonyi state, South-East Nigeria, were recruited into the study. The present study compared serum calcium and magnesium in forty preeclamptic (cases) and forty normotensive (control) pregnant women matched for age, parity, and socioeconomic status. Serum calcium and magnesium levels were measured using atomic absorption spectrophotometer. Statistical analysis was done using SPSS Version 20 statistical software. Differences between means were compared using Student's t-test with P < 0.05 considered as statistically significant. RESULTS: While the mean serum calcium was comparable between preeclamptic and normotensive pregnant women (13.99 [3.29] vs. 14.02 [5.68] µg/dl), the preeclamptic pregnant women have significantly (P < 0.001) lower serum magnesium in comparison to their normotensive counterparts (3.22 [1.05] vs. 4.15 [0.78]). CONCLUSION: It may be concluded that serum magnesium seems to play a crucial role in the pathophysiology of preeclampsia in this environment.

Well waters fluoride in Enugu, Nigeria.

Abnormal fluoride levels in drinking water have been associated with adverse health effects. To determine the fluoride content of well waters in Enugu, southeastern Nigeria, water samples from 50 artisan wells chosen by multistage sampling procedure from the 5 zones of Enugu municipality were analyzed in duplicates for their fluoride content. The zonal mean values were 0.60, 0.70, 0.62, 0.62, and 0.63 mg/L for Abakpa Nike, Achara Layout, Obiagu/ Ogui, Trans Ekulu and Uwani, respectively (p<0.05). The mean value for the whole city was 0.63 mg/L. Although, the mean level of fluoride recorded in this study is currently within safe limits (1.5 mg/L, WHO 2011), it is important to monitor continuously the fluoride content of well waters in the municipality in view of the increasing industrial activities going on in the city and heavy reliance on well water for domestic purposes and the widespread use of consumer products containing fluoride.

Pulmonary problems among quarry workers of stone crushing industrial site at Umuoghara, Ebonyi State, Nigeria.

BACKGROUND: Respiratory problem is one of the major health hazards in dust-exposed workers; it is a major cause of morbidity and mortality all over the world. OBJECTIVE: To determine the prevalence of respiratory problems and lung function impairment among quarry workers in Ebonyi State, Nigeria. METHODS: Respiratory problems and lung function were studied in 403 quarry workers aged 10-60 years. Respiratory problems were investigated with a questionnaire based on international models adapted for the study population. Lung function was assessed by spirometry and chest roentgenography. RESULTS: The respiratory problems found were chest pain (47.6%), occasional cough (40.7%), occasional shortness of breath (6.5%) and wheezing (5.2%). The mean±SD FEV1 and FVC values were significantly decreased with length of exposure-respectively, 3.52±0.77 and 3.91±0.72 L for <5 years; 2.79±0.68 and 3.09±0.87 L for 5-10 years; and 2.03±0.92 and 2.86±0.83 L for >10 years of exposure. Moreover, the mean±SD FEV1 and FVC values of smoker (3.37±0.81 and 3.56±1.02 L, respectively) were significantly (p<0.05) lower than that of non-smokers (3.68±1.02 and 3.89±0.99 L, respectively) working in the quarry site. CONCLUSION: Chronic exposure to dust due to stone quarrying may increase the risk of respiratory problems and impaired lung function-cigarette smokers are at higher risk.

Impacts of elevated prenatal blood lead on trace element status and pregnancy outcomes in occupationally non-exposed women.

BACKGROUND: Lead toxicity has been reported to affect hematopoietic, nervous, reproductive, cardiovascular and urinary tract systems. Many investigators have so far studied the effects of high blood lead levels on pregnancy outcomes. OBJECTIVE: To investigate the effects of elevated maternal blood lead during pregnancy on some trace elements and pregnancy outcomes. METHODS: Blood lead and plasma copper, iron and zinc were measured in 349 pregnant women with a mean ± SD age of 27.0 ± 4.8 years, and gestational age of 21.8 ± 3.1 weeks, at recruitment using atomic absorption spectrophotometer. Maternal and fetal outcomes were recorded during follow-up and at delivery, respectively. A blood lead level of ≥ 10 µg/dL was considered high. RESULTS: Women with elevated blood lead had significantly higher plasma copper and iron and lower plasma zinc than women with low blood lead level (<10 µg/dL). Blood lead level correlated with maternal hemoglobin concentration (r = -0.1054, p = 0.051) and total white blood cell count (r = 0.1045, p = 0.053). Hypertension, malaria and low birth weight were significantly higher (p<0.05) in women with elevated blood lead than in those with low blood lead level. CONCLUSION: Complications of pregnancy may be induced by a high blood lead level possibly through the alterations in trace element metabolism.

Abnormal findings on dipstick urinalysis of out-patients with malaria in Abakaliki, Nigeria.

BACKGROUND & OBJECTIVES: Malaria, one of the major health challenges of the tropics affecting about 500 million people, particularly the children and pregnant women have been associated with changes in urine compositions. The present study was undertaken to document the urinary abnormalities in malaria patients based on malaria species and the level of malaria parasitaemia. METHODS: Febrile patients (n = 365) with positive Giemsa - stained blood films for malaria recruited from Outpatient Department of Ebonyi State University Teaching Hospital, Abakaliki participated in the study. Patients were classified into two categories (+ and ++) based on parasite density. Apparently healthy individuals (n = 81), without malaria parasite on both thick and thin films of comparable age and gender acted as control group. Urine sample (10 ml) was collected from each participant and analysed using standard laboratory methods and techniques. RESULTS: Seventy - four (20.3%) of the patients had Plasmodium falciparum malaria. Although all the urine parameters were higher in the malarial patients in comparison to the control, only bilirubinuria and urobilinogenuria were statistically significant (p <0.05). Also, bilirubinuria, urobilinogenuria, haematuria and proteinuria were significantly (p < 0.05) higher in P. falciparum infection than in infections with other malaria species, but only in P. falciparum infection, bilirubinuria and urobilinogenuria were significantly (p < 0.05) higher at higher parasitaemia. CONCLUSION: Even though positive blood film for malaria parasite remains the gold standard for the diagnosis of malaria, urinary abnormalities, such as bilirubinuria, urobilinogenuria, proteinuria and haematuria may aid in identifying patients with severe malaria parasitaemia, especially the falciparum malaria.

Urinary findings in young adults in Abakaliki, Nigeria.

OBJECTIVE: To determine the prevalence of urinary abnormalities in young adults living in Abakaliki, Southeastern Nigeria. METHOD: Two hundred and fifty (250) clean-catched mid-stream urine samples obtained between October 2005 and June 2006 from apparently healthy young adults, aged 18-25 years (mean = 19.7 +/- 4.1 years) resident in Abakaliki, comprising 151 (60.4%) females and 99 (39.6%) males were analysed using standard laboratory procedures and techniques. RESULTS: The prevalence of urinary abnormalities was found to be 20.7%. In addition to leucocyte esterase and pyuria, which were found in significantly more female samples than the males' (p < 0.05), there were generally more abnormalities in female urine samples than their male counterparts (p < 0.05). The major abnormalities recorded were pyuria (47.1%), bacteriuria (21.6%), proteinuria (14.0%) and haematuria (8.0%). CONCLUSION: The finding supports routine urine screening as an important disease surveillance approach in young adults Nigerians resident in Abakaliki metropolis.

Prevalence of low sperm count and abnormal semen parameters in male partners of women consulting at infertility clinic in Abakaliki, Nigeria.

In order to provide an insight to the prevalence of low sperm count and abnormal semen parameters in suspected subfertile/infertile men in our environment, semen samples collected from one hundred and seventy (170) men aged 21-50 years, whose wives were seen at a private fertility clinic in Abakaliki, Nigeria with diagnosis of primary and secondary infertility (78 and 92 respectively) were analysed in accordance with World Health Organization guidelines. Significantly high proportion (70%) of the study population had low sperm count (p < 0.05) with significantly high defective parameters (64%). Asthenozoospermia and teratozoospermia were the major abnormal parameters recorded. Higher prevalence of oligospermia was found in the civil servants and age-group 31-40 years (74% and 75% respectively). Using 10(5) cfu/ml as a significant level of bacteria growth, the prevalence of bacteria growth was found to be 56% of which 18% were from normospermic semen d 38% from oligospermic semen.