Open Access Original Research Article

Elaboration of a Predictive Qsar Model of the Anti-Paludial Activity of a Series of Dihydrothiophenone Molecules at Theory Level B3LYP/ 6-31G (d, p)

Fandia Konate, Fatogoma Diarrrassouba, Georges Stéphane Dembele, Mamadou Guy-Richard Koné, Bibata Konaté, Nahossé Ziao

Chemical Science International Journal, Page 1-12
DOI: 10.9734/CSJI/2021/v30i830244

The purpose of this study is to develop a QSAR model predictive of the antimalarial activity of a series of Dihydrothiophenone molecules using quantum chemical methods. The molecules were optimized from the B3LYP/6-31G (d, p) level of theory. The extracted descriptors are the vibrational frequency of the carbonyl group (Ѵ(C=O)), enthalpy of formation (Δ f H°), the valence angle between the carbon-nitrogen-carbon atoms α(C-N-C) and the ionization potential (I); The application of the RLM method of the XLSTAT program allowed us to develop a regression model. The statistical indicators (R²=93.50%, S=0.211, F=43.678) of the developed model attest to its robustness and reliability. Internal and external validation parameters (Q2loo et Q2ext) reveal that the established model performs well in predicting the antimalarial activity of the series of molecules studied. It can therefore be used to design new HD molecules belonging to its field of applicability at a 95% confidence level.

Open Access Original Research Article

Obtaining Caustic Soda and Burkeite by Caustification of Mixture of Corbonate and Sodium Sulphate

D. A. Tursunova, A. U. Erkaev, Z. K. Toirov, Bokhodir E. Sultonov

Chemical Science International Journal, Page 13-24
DOI: 10.9734/CSJI/2021/v30i830245

The optimal technological parameters for the production of caustic soda from sodium carbonate and sulfate and calcium hydroxide have been established. The influence of the concentration of lime milk on the rate of filtration by sediment and filtrate has been studied.

Purpose of the Work: The purpose of this work is to determine the physicochemical basis for the production of sodium hydroxide and burkeite by causticization of sodium carbonate and sulfate.

Scientific Novelty: In comparison with the known works, a theoretical profoanalytical analysis of the one-cation of four-component system and its constituents was carried out for the first time, and also determined the optimal technological parameters of causticization of solutions for local carbonates and sodium sulfates.

Features of the Work:

- the influence of the main technological parameters on the processes of causticization, filtration, evaporation;

- research of intermediate and finished products by modern physicochemical methods;

- study of the rheological properties of the solution depending on the temperature and concentration of the resulting solutions.

Open Access Original Research Article

Complex Equilibria and Distribution of Metal (II) Ions with Biologically Active Chelating Agents in Aqueous and Aqueous-organic Media

K. T. Ishola, O. T. Olanipekun, O. T. Bolarinwa, R. D. Oladeji, A. Abubakar

Chemical Science International Journal, Page 25-38
DOI: 10.9734/CSJI/2021/v30i830246

An understanding of the principles of complex equilibria and species distribution in different solutions is important in expounding and correlating the interaction of different ligands with different metal ions in complex formation. Therefore, acid-base equilibria involved in the formation of binary and ternary complexes of Co (II), Cu (II) and Pb (II) with methionine (Met) and uracil (Urc) have been determined by potentiometric titration technique. The stability constants of the complexes were evaluated at 35 ± 0.1°C and 0.02 M ionic strength (kept constant with NaNO3) in aqueous and organic-aqueous media. The species distribution in solutions as a function of pH was determined using the Hyss program. The stability of the ternary complexes relative to the corresponding binary complexes of the secondary ligand is measured in terms ΔlogK and % RS values. The ternary complexes are observed to be more stable than binary complexes in the media except for [CuMetUrc] ternary complex in organic-aqueous medium where the ternary complex is less stable than the binary complex of the uracil. The overall stability of the ternary complexes was higher in organic-aqueous system than aqueous system. The stability of the complexes was found to be correlated with the covalent index of the metal ions and Jahn Teller distortion. pH-studies of these systems revealed an increase in the concentrations of the ternary complexes with increase in pH. The formation of binary complexes was shown to be favoured in physiological pH range (3-7) while that of the ternary complexes is observed to be favoured in the pH range 5-10.

Open Access Original Research Article

Antioxidant Potential and GC-MS Analysis of Abrus precatorius Linn Leaves Ethanol Extract

Bhimraj Gawade, Mazahar Farooqui

Chemical Science International Journal, Page 39-46
DOI: 10.9734/CSJI/2021/v30i830248

Aims: The aim of present study to evaluate the antioxidant potential of Abrus precatorius Linn leaves ethanol extract containing bioactive compounds on free radical scavenger using DPPH. Ethanol extract of Abrus precatorius Linn leaves was subjected to preliminary phytochemical screening and fraction of extract was detected by Gas Chromatography-Mass Spectrometry analysis.

Methodology and Results: GC-MS analysis of ethanol leaves extract was carried out on Shimadzu GC-MS model number QP 2010S and revealed the presence of 18 phytochemical compounds, with mome inositol as a dominant component. Antioxidant potential of leaves ethanol extract was evaluated using DPPH free radical scavenging assay at five different doses as 5, 10, 20, 30, 40 and 50 μg/mL and showed significant DPPH free radical scavenging potential with the IC50 value of 33.37 μg/mL. The bioautography of extract showed that fractions with the most prominent antioxidant potential tended to contain secondary metabolites reported in preliminary phytochemical screening such as alkaloids, carbohydrates, protein and amino acids, glycoside, tannins, flavonoids, triterpenoids and phenolic compounds. The results evaluate and justify the traditional relevance of Abrus precatorius Linn leaves ethanol extract for free radical scavenging potential as a antioxidant and can be used as a lead for the isolation of the antioxidant bioactive chemical constituents in further study.

Conclusion: Preliminary phytochemical screening reported various bioactive compounds in the ethanol extract of Abrus precatorius Linn leaves and identified by GC-MS. The extract exhibited greater free radical scavenging activity i.e. antioxidant potential. The presence of various bioactive phytocompounds justifies the therapeutic use of the Abrus precatorius Linn plant leaves for various ailments by traditional practitioners.

Open Access Original Research Article

Synthesis and Biological Profiles of Some Benzimidazolyl-chalcones as Anti-leishmanial and Trypanocidal Agents

D. U. J-P. N'Guessan, L. A. C. Kablan, A. Kacou, C. Bories, S. Coulibaly, D. Sissouma, P. M. Loiseau, M. Ouattara

Chemical Science International Journal, Page 47-56
DOI: 10.9734/CSJI/2021/v30i830249

Background: Benzimidazole constitutes a starting point for the development of new antiprotozoal agents since this nucleus exists in several pharmacologically significant molecules, in particular possessing antifungal, antiviral, antibacterial, and antiparasitic properties.

Objective: The present study aimed to identify a molecular hit likely to be developed as an anti-leishmanial and antitrypanosomal drug candidate.

Methods: Thus, 12 hybrids of chalcone or benzimidazolyl-arylpropenones were synthesized and screened in vitro for anti-leishmanial activity against promastigotes of Leishmania donovani. The microculture tetrazolium assay was used to determine their potential to inhibit 50% of a parasite growth (IC50).

Results: Two compounds among 5-chlorobenzimidazole-chalcones (4a and 4c), which exhibited potent activity (IC50<1 μM) against L. donovani and one derivative (4d) poorly effective against L. donovani (IC50>50 μM) were selected to check their trypanocidal activity. Lethal concentration (LC100) values of these compounds were estimated by using observations on the viability of trypomastigotes of Trypanosoma brucei brucei in MEM medium with Earle’s salts and L-glutamine. Seven of the tested compounds (4a, 4b, 4c, 4e, 4g, 4h, and 4j) showed particularly higher inhibitory activity than pentamidine (IC50= 7.6 μM) against L. donovani promastigotes with IC50 values in a range from 0.5 to 1.8 μM. In addition, the 2’-chlorine derivative (4c), displayed potent anti-trypanosomal activity comparable to those of melarsoprol, used as reference drug.

Conclusion: These results support this series of benzimidazole holding arylpropenone group in position 2 as a starting point for future optimization to get novel agents active against leishmaniasis and trypanosomiasis.