Open Access Original Research Article

Novel Imidazole and Dibenzothiophene-dioxide Containing Tetracyclic Systems

M. Maisuradze, E. Kalandia, S. Tsqvitaia, M. Alapishvili, M. Matnadze, N. Gakhokidze, G. Phalavandishvili

Chemical Science International Journal, Page 1-8
DOI: 10.9734/CSJI/2017/30939

The aim of the current work is synthesis of new heterocyclic teratacyclic condensed systems that combine dibenzothiophenedioxide and imidazole in one molecule. The dibenzothiophene was taken as an initial compound and by consistent expansion were connected the imidazole cycles. As a result two new tetratacyclic systems 3H-imidazole[4,5-b]dibenzothiophene-5,5dioxide and 3H-imidazole[4,5-a] dibenzothiophene-5,5dioxide were produced. The spectral property of obtained systems were investigated.

Open Access Original Research Article

Computational Modelling of the Mechanisms, Kinetics and Thermodynamics of Pyrolysis of Isobutyl Bromide in the Gas-phase

Olubunmi Omolara Adeboye

Chemical Science International Journal, Page 1-9
DOI: 10.9734/CSJI/2017/30922

The kinetics, mechanisms and thermodynamics of the gas-phase pyrolysis of isobutyl bromide at 623 K was carried out using Density Functional Theory modelling with B3LYP at 6-311++G (2df, 2 p) level method of calculation. Calculations showed that the reaction is a unimolecular reaction and the pyrolytic reaction proceeds through a four-centered cyclic transition state that involved a C1-H2 and C3-Br9 bond breaking and H2-Br9 bond making. The calculated data [∆Hreaction(48.08 kJ/mol), ∆H* (205.35 kJ/mol), Ea (210.35 kJ/mol), log A (13.86), rate, k (1.67 x 10-4 s-1)] obtained at 623 K are in agreement with experimental calculated results at 693 K [∆Hreaction(58.61 kJ/mol), ∆H*(204.83 kJ/mol), Ea (211.01 kJ/mol), log A(13.10), rate, k (1.52 x 10-4 s-1)]  results.

Open Access Original Research Article

Computer-Aided Design of Anticancer 1,4-Naphthoquinone Derivatives

Ahmed E. M. Saeed

Chemical Science International Journal, Page 1-11
DOI: 10.9734/CSJI/2017/31344

Aims: Evaluation the impact of p-naphthoquinones upon biological activities and extent based upon QSAR technique.

Study Design: QSAR Approach.

Methodology: About twelve - eleven naphthoquinones which have cytotoxic effect against eight cancer cell lines: L1210, P388, NCI-H358M, OVCAR-8, PC-3M DU145, T24 and MCF7 and partition coefficient descriptor was used to find good QSAR model.

Results: The biological activity and partition coefficient of naphthoquinones can be modeled with linear regression with negative coefficient and good satisfied statistical data for all these cancer cell lines

Conclusion: The inhibition of eight cancer cell lines is influenced mainly by partition coefficient.

Open Access Original Research Article

Adsorption of Cadmium and Copper Ions in Aqueous Solution by Using Activated Carbon Resulting from Hulls of Neem

R. Djakba, M. Harouna, S. F. Gaineumbo, N. L. C. Fonga, G. Baïboussa, B. B. Loura

Chemical Science International Journal, Page 1-10
DOI: 10.9734/CSJI/2017/32208

The present work aimed at the adsorption of cadmium (Cd2+) and Copper (Cu2+) ions from an aqueous solution by activated carbon prepared from hulls of Neem by a simple process of pyrolysis preceded by a chemical impregnation in zinc chloride. The process was optimized on the basis of the analysis of the index of iodine of carbon prepared according to the parameters of the preparation. Prepared activated carbon was characterized by Fourier transform infra-red spectroscopy (FTIR), and by determination of the iodine number and the carbonization yield. To implement the adsorption capacity of activated carbon, of the contact time, adsorbent mass, and initial concentration of the adsorbate. The adsorption equilibrium is quickly reached at the end of 10 min and 15 min for Cd2+ and Cu2+ ions respectively. The maximum adsorbed quantities are of 8.382 mg/g and 52.356 mg/g for Cd2+ and Cu2+ ions respectively. The pseudo-second order models describe the kinetics adsorption of Cd2+ and Cu2+ ions. The use of zinc chloride, as chemical agent, favors the adsorption of molecule of very small sizes. The isotherms of adsorption of Cu2+ and Cd2+ on the prepared activated carbon are of type L and are compatible with the model of Langmuir. This study revealed that activated carbon obtained from Neem shells is a good adsorbent for the elimination of Cd2+ and Cu2+ ions from aqueous solution. This study aims to contribute to clean up the waters.

Open Access Original Research Article

Synthesis of [Oxa-, Thia-diazoles- and Triazole]-Thiols Derived from Butyric Acid: Conductivity Property, Complex Formation with Fe (II), Hg (II), and Synthesis of Seco-Acyclo-S-Glycosides

Djilali Boulerba, Adil A. Othman, Mohamed B. Taouti

Chemical Science International Journal, Page 1-9
DOI: 10.9734/CSIJ/2017/32468

Three heterocyclic thiols:  2- propyl-1.3.4 – oxadiazole-5-thione/thiol 4/7,   2- propyl-1.3.4 – thiazole-5-thiole 8, 3- propyl-1.2.4 – triazole-5-thiole 9 have been synthesized from butyric acid. They showed conductivity properties and complex formation with Fe (II) and Hg (II) ions. New S-seco-acyclo-glycosides namely: 2-propyl -1,3,4-oxadiazole-5-thionyl-(1,3-dioxanyl) glycoside 12, 2-propyl -1,3,4-thiadiazole-5-thionyl-(1,3-dioxanyl) glycoside 13 and 3-propyl -1,2,4-triazole-5-thionyl-(1,3-dioxanyl) glycoside14 were synthesized from 7,8,9. Synthesis of nucleobases-complexes with Fe+2 and Hg+2 ions 15-20were achieved. Characterization of synthesized compounds were done by IR and1H-NMR spectroscopy. Potential conductivity of synthesized complexes were determined.