Quality assessment of some bottled water produced in Okitipupa, Ondo state, Nigeria

The aim of this study was to assess the safety level of some bottled water produced in Okitipupa, Ondo State Nigeria. Several packs of bottled water were obtained from three different manufacturers. Some physicochemical parameters and heavy metals were investigated to assess the quality of the bottle water using standard methods. The results from the physicochemical parameters and heavy metals were in with World Health Organization (WHO) standard for drinking water when compared. This study confirmed that the analyzed bottled water has good quality. Therefore, these bottled water are said to be safe for drinking

Concentration and sources of polycyclic aromatic hydrocarbons in some commercial herbal drugs used for cholera treatment in southwest Nigeria

The aim of this study was to investigate the cancer risk that could be incurred from the use of some anti-cholera herbal drugs sold in Southwest Nigeria. Three most popular anti-cholera herbal drugs were studied. The cancer risk estimation for the drugs at studied population ranges from 7.119 to 0.338 x 10-8 in children, 9.563 to 0.129 x 10-8 in preteen and 9.541 to 5.196 x 10-8 in adult. The cancer risk estimated values are below the USEPA set value 1 x 10-6. This established that the use of these herbal drugs might not lead to cancer if consumed at low dosage

DFT and QSAR study of corrosion inhibition on 3,5-di-substituted pyrazole derivatives with heteroatom on position one

Abdulazeez, M.O., Oyabamiji, A.K. and Semire, B. 2016. DFT and QSAR study of corrosion inhibition on 3,5-di-substituted pyrazole derivatives with heteroatom on position one. Lebanese Science Journal, 17(2): 217-232. A class of organic corrosion inhibitors namely; 2,5-bis(4-dimethylaminophenyl)-1,3,4-thiadiazole (DAPT), 2,5-bis(4-dimethylaminophenyl)-1,3,4-oxadiazole (DAPO), 3,5-diphenyl-4H-1,2,4-triazole (DHT), 3,5-di(4-pyridyl)-4H-1,2,4-triazole (PHT), 2,5-bis(4-aminophenyl)-1,3,4-oxadiazole (PAOX), 3,5-di(4-methylthiophenyl)-4H-1,2,4-triazole (4-MTHT) were investigated at density functional theory (DFT) B3LYP/6-31G** (d,p) level. The calculated molecular descriptors such as the HOMO, LUMO, the dipole moment, chemical potential (μ), chemical hardness (ղ), softness (s), global nucleophilicity (N) and average Mulliken charges on nitrogen atoms are discussed in relation to the observed inhibitory efficiency for the compounds. The developed qualitative structural activity relationship (QSAR) models relate the calculated molecular descriptors to the corrosion efficiency; thus QSAR model predicted the experimental corrosion efficiencies. The possible sites for nucleophilic and electrophilic attacks on the compounds were analyzed through the Fukui functions

Green synthesis of copper oxide nanoparticles for biomedical application and environmental remediation

Recent development in nanoscience and nanotechnology has contributed to the wide applications of metal and metal oxides nanoparticles in several field of sciences, research institutes and industries. Among all metal oxides, copper oxide nanoparticles (CuONPs) has gained more attention due to its distinctive properties and applications. The high cost of reagents, equipment and environmental hazards associated with the physical and chemical methods of synthesizing CuONPs has been a major setback. In order to puffer solution to the aforementioned challenges by reducing environmental pollution and production of cheaper nanoparticles with good properties and efficiency, this review focus on collection of comprehensive information from recent developments in the synthesis, characterization and applications from previous scientific findings on biological method of synthesizing CuONPs due to the acclaimed advantages of been cheap, environmentally friendly, convenient and possibility of been scale up in into large scale production reported by numerous researchers. Our finding also support the synthesis of CuONPs from plant sources due to relative abundance of plants for the production of reducing and stabilizing agents required for CuONPs synthesis, potential efficiency of plant biomolecules in enhancing the toxicity effect of CuONPs against microbes, prevention of environmental pollution due of nontoxic chemicals and degradation effectiveness of CuONPs synthesized from plant sources. Furthermore, this study provide useful information on the rapid synthesis of CuONPs with desired properties from plant extracts

Biological Activity of Selected Compounds from Annona muricata Seed as Antibreast Cancer Agents: Theoretical Study

Several natural products have been of help to humans, and its effect is noticeable in the medicinal world. Soursop with botanical name Annona muricata L. possesses antidiarrhea, anticold fever, antirheumatism, and antineuralgia properties. In this work, five selected molecular compounds were studied against type 3 of 3α-hydroxysteroid dehydrogenase (3α-HSD). Its anticancer activity was investigated using the quantum chemical method via Spartan 14 software, molecular docking via Discovery studio 2017, AutoDock Tool 1.5.6, AutoDock Vina 1.1.2, and PyMol 1.7.4.4 and the molecular dynamic simulation method via AMBER14 molecular dynamics package. Many descriptors (EHOMO, ELUMO, dipole moment, energy bandgap, area, volume, polarizability, polar surface area, Log P, hydrogen bond donor, and hydrogen bond acceptor) which describe the anticancer activity of the studied compounds were obtained. Also, the docking study revealed the inhibiting ability of the studied compound, and it was observed that compound C possesses a greater ability to inhibit than other studied compounds as well as the standard (5FU)

Characterization and Pharmacological Efficacy of Silver Nanoparticles Biosynthesized Using the Bark Extract of Garcinia Kola

The delinquent peril of bacterial infections affecting human kind is becoming unbearable. This study was embarked on to investigate the antimicrobial activity of biosynthesized silver nanoparticles (AgNPs) using Garcinia kola bark extract against some bacteria strains. Fresh barks of Garcinia kola were obtained from the “Gbeleju” farm land in Irele town in Ondo state region of Nigeria. Exactly 0.4 g of previously pulverized bark of Garcinia kola was immersed into 20 mL of distilled water and heated at 60–70°C for 10 minutes yielding the extract. The biosynthesized nanoparticle was characterized with UV spectroscope, Fourier infrared spectroscope (FTIR), transmission electron microscope (TEM), and energy dispersive X-Ray analyzer (EDX). Then, 0.2 g of the silver nanoparticles was dissolved in 2 ml of water to yield 100 mg/ml of the stock solution which was further diluted for the antibacterial analysis via the disc diffusion method. The result obtained from the analytical characterization of the biosynthesized silver nanoparticles revealed a spherical particle shape, particle size in the range of 12.23 to 27.90 nm with an average size of 20.07 nm via TEM analysis. The FTIR analysis confirmed the presence of -OH functional group for the stabilization of the silver nanoparticles formed due to the broad peak at wavelength 3324.52 and 3344.21 cm−1. The EDX analysis revealed carbon, nitrogen, oxygen, aluminum, potassium, copper, and silver as the elements present in the nanoparticles. Results obtained from the antibacterial screening of the biosynthesized AgNPs showed inhibitory potential that are capable of obstructing the growth of the test bacteria. This investigation ascertained the biosynthesized AgNPs as a remedy for curing bacterial infections and also a promising source for novel antibacterial agent

Dataset on theoretical bio-evaluation of 1,2,4-thiadiazole-1,2,4-triazole analogues against epidermal growth factor receptor kinase down regulating human lung cancer

Data from eight 1,2,4-thiadiazole-1,2,4-triazole derivatives were used to observe the anti-epidermal growth factor receptor kinase activities of 1,2,4-thiadiazole-1,2,4-triazole analogues thereby reducing human lung cancer. The software used to achieve this work were Spartan 14, Pymol, mgltools_win32_1.5.6, Auto dock vina and biovia2019.ds2019client. Also, the developed QSAR model was developed using the screened descriptors so as to inspect the closeness between the experimental IC50 and the predicted IC50. More so, the binding affinity from 1,2,4-thiadiazole-1,2,4-triazole derivatives - epidermal growth factor receptor kinase complexes using molecular docking approach were reported. Also, the ADMET properties for selected compounds and proposed compounds with better binding affinity were reported

Dataset on biochemical inhibiting activities of selected phytochemicals in Azadirachta indica L as potential NS2B–NS3 proteases inhibitors

The anti-NS2B–NS3 proteases activities of Azadirachta indica L. were investigated via the data obtained from selected bioactive compounds from Azadirachta indica L. The work was investigated using insilico approach and the series of computational software were used to execute the task. The software used were Spartan 14, material studio, Padel, Pymol, Autodock tool, Autodock vina and discovery studio. The obtained descriptors from 2D and 3D of the optimized compounds were screened and they were used to develop QSAR model using material studio software. Also, biological interaction between the selected bioactive compounds from Azadirachta indica L. and NS2B–NS3 proteases (PDB ID: 2fom) were accomplished using docking method and the calculated binding affinity as well as the residues involved in the interaction were reported. More so, the ADMET features for [(5S,6R,7S,8R,9S,10R,11S,12R,13S,17R)-17-(2,5-dihydroxy-2,5-dihydrofuran-3-yl)-11,12-dihydroxy-6‑methoxy-4,4,8,10,13-pentamethyl-1,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-7-yl] 3-methylbut-2-enoate (Compound 6) and (10R,13S,14S,17S)-17-[1-(3,4-dihydroxy-5,5-dimethyloxolan-2-yl)ethyl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (compound 12) with lowest binding affinity were investigated and reported