Open Access Original Research Article

Inhibition Effect of Atenolol on Copper Corrosion in 1M HNO3: Experimental Study and DFT

Ehouman Ahissan Donatien, Bamba Kafoumba, Kogbi Guy Roland, Bamba Amara, Kouakou Adjoumani Rodrigue, Fatogoma Diarrassouba

International Research Journal of Pure and Applied Chemistry, Page 1-13
DOI: 10.9734/irjpac/2021/v22i830423

Atenolol was examined as a copper corrosion inhibitor in 1M nitric acid solution using the mass loss technique and quantum chemical studies, based on density functional theory (DFT) at the B3LYP level with the base 6-311G (d,p). The inhibitory efficiency of the molecule increases with increasing concentration and temperature. The adsorption of the molecule on the copper surface follows the modified Langmuir model. The thermodynamic quantities of adsorption and activation were determined and discussed. The calculated quantum chemical parameters related to the inhibition efficiency are the energy of the highest occupied molecular orbital E(HOMO), the energy of the lowest unoccupied molecular orbital E(LUMO), the HOMO-LUMO energy gap, the hardness (η), softness (S), dipole moment (μ), electron affinity (A), ionization energy (I), absolute electronegativity (χ),absolute electronegativity (χ), fraction (ΔN) of electrons transferred from Atenolol to copper and electrophilicity index(ω). The local reactivity was analyzed through the condensed Fukui function and condensed softness indices to determine the nucleophilic and electrophilic attack sites. There is good agreement between the experimental and theoretical results.

Open Access Original Research Article

Geochemical Baseline and Contamination Level Assessment of Antimony (Sb) in Sediment around Agbaou Gold Mine, Côte d’Ivoire

Kakou Charles Kinimo, Ahbeauriet Ahmed Ouattara, N’guessan Louis Berenger Kouassi, Koffi Pierre dit Adama N’goran, Koffi Marcellin Yao

International Research Journal of Pure and Applied Chemistry, Page 14-22
DOI: 10.9734/irjpac/2021/v22i830424

Agbaou is one of the most recent gold mine exploitation sites in Côte d’Ivoire. Little studies are discussed on the geochemical baseline concentration of trace metals in the wetland sediments around Agbaou gold mine. The main objectives of this study were to establish geochemical baseline values and to assess the pollution status of antimony (Sb). The geochemical baseline concentration of Sb (GBCSb) was estimated using linear regression method. In this study, total Sb concentration was analysed in sediment (10 sediment samples) collected around Agbaou gold mine site. The average Sb concentration was 5.63 ± 2.50 µg.g-1 ranging from 2.50 to 11.3 µg.g-1. The spatial distribution of Sb showed a tendency to accumulate near gold mine site. Moreover, the GBCSb (5.72 µg.g-1) was slightly higher than the average concentration found in sediments. GBC of Sb was used to calculate the anthropogenic contribution rate (R) which exhibited a positive value (R > 0) for all samples, indicating that the sediments were influenced by gold mining activities. Due to lack of local baseline value in the study area, the GBCSb obtained could be used as reference value for Sb contamination level assessment in the sediments.

Open Access Original Research Article

Phytochemical, Proximate, In-vitro Antimalarial and Antimicrobial screening of leaf Extracts of Justicia carnea Lindl

C. E. Anarado, V. I. E. Ajiwe, C. J. O. Anarado, O. F. Obumselu, T. U. Onuegbu, S. E. Okafor

International Research Journal of Pure and Applied Chemistry, Page 55-73
DOI: 10.9734/irjpac/2021/v22i830428

Aim: To study the phytochemical, proximate, antimicrobial and anti-malarial activities of leaf extracts of Justicia carnea

Methods: The leaf sample of Justicia carnea which has been used in Nigeria folklore in treating malaria, cancer and many other diseases was extracted with methanol, ethyl acetate and n-hexane. The extracts were subjected to qualitative and quantitative phytochemical screening, proximate, anti-malarial and antimicrobial screening.

Results: The results showed that alkaloids, flavonoids, glycosides, phenolic compounds were present. Ethy acetate extract also exhibited the highest suppression against malaria parasite in-vitro, more than chloroquine. This inhibition and high abundance of alkaloids and glycosides gave credence to the therapeutic use of the plant as anti-malaria drug. The three extracts showed a concentration-dependent inhibition against S. aureus, Aspergillus spp and Bacillus spp. S. typhi, K. pneumonia, P. aerogenosa and C. albicans were resistant in all concentrations of the extracts.

Conclusion: The therapeutic use of the leaves of J. carnea in treatment of malaria was validated. Its antimicrobial activity was also affirmed in some of the tested organisms.

Open Access Review Article

Quantative STRUCTURE Activity Relationship (QSAR) Study of a Series of Molecules Derived from 2,3-dihydro-1H- perimidine having Activity against Protein Tyrosine Phosphatase 1B

Tuo Nanou Tiéba, Dembele Georges Stephane, Soro Doh, Konate Bibata, Kodjo Charles Guillaume, ZIAO Nahossé

International Research Journal of Pure and Applied Chemistry, Page 23-34
DOI: 10.9734/irjpac/2021/v22i830426

In order to study the Quantitative Structure Activity Relationship (QSAR) against protein tyrosine phosphatase 1B and descriptors, we used a series of fourteen (14) molecules derived from perimidine. The compounds were optimized at the computational level B3LYP / 6-31 G (d, p), to obtain the descriptors of the model. This study was performed using the Linear Multiple Regression (MLR) method. This tool allowed us to obtain a quantitative model from the descriptors that are, the overall softness (S), the energy of the lowest vacant (ELUMO), the bond length l (N-C1). This model has good statistical performance (R2 = 0.958; RMCE = 0.110; F = 43.870). In addition, the external validation test of Tropsha and the domain of applicability from the levers were verified.

Open Access Review Article

Recent Advances on the Synthesis, Reactions and Evaluation of the Pharmacological Properties of Quinoxaline, Quinoxaline-2-One and Quinoxaline-2,3-Dione

Festus O. Taiwo, David A. Akinpelu, Craig A. Obafemi

International Research Journal of Pure and Applied Chemistry, Page 35-54
DOI: 10.9734/irjpac/2021/v22i830427

The review article attempts to give recent advances on quinoxaline and its derivatives. Some pathways to the synthesis of quinoxaline, quinoxaline-2-one and quinoxaline-2,3-dione were reported using simple reactive quinoxaline synthon. In addition, the reactions, biological and technological applications of derivatives of quinoxaline and related compounds were reported.