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All Journal Indonesian Journal of Chemistry

Ria Armunanto

Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Sekip Utara, Yogyakarta 55281

Author-ID : 3957755

Chemical Engineering, Chemistry & Bioengineering Chemistry

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Articles

STUDY ON ANTI-HIV ACTIVITY OF DIARYLANILINE DERIVATIVES USING QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP (QSAR) Ihsanul Arief; Ria Armunanto; Bambang Setiaji
Indonesian Journal of Chemistry Vol 13, No 2 (2013)
Publisher : Universitas Gadjah Mada

Study on anti-HIV activity of diarylaniline derivative compounds by using quantitative structure-activity relationship (QSAR) has been done. The compounds structure and their anti-HIV activities were obtained from literature. Molecular and electronic parameters were calculated by Austin Model 1 (AM1), Parameterized Model 3 (PM3), Hartree-Fock (HF), and density functional theory (DFT) methods. QSAR analysis was performed using multilinear regression method. The result shows that HF method can produce the best model as follows:log EC50 = 46.418 + (99.360 × qC4) - (67.189 × qC9) - (278.869 × qC15) + (782.466 × qC19) - (127.463 × qO7)n = 20; r2 = 0.815; SEE = 0.393; Fcal/Ftab = 4.185; PRESS = 2.160Those model can predict a good inhibitory activity (log EC50) value of -0.3359 to compound N1-(4′-Cyanophenyl)-5-(4″-cyanovinyl-2″,6″-dimethyl-phenoxy)-4-hydroxyethylbenzene-1,2-diamine).

THEORETICAL STUDY ON 15-CROWN-5 COMPLEX WITH SOME METAL CATIONS Yahmin Yahmin; Harno Dwi Pranowo; Ria Armunanto
Indonesian Journal of Chemistry Vol 12, No 2 (2012)
Publisher : Universitas Gadjah Mada

The capability of 15-crown-5 ethers to form complexes with some metal cations (Li+, Na+, K+, Zn2+, Cd2+ and Hg2+) was investigated by an ab initio quantum mechanical method. The calculations were performed at the RHF/lanl2mb level of theory. The interaction energies were used to evaluate the metal binding capability of the crown ether. The effect of nature of the metal on the binding properties was also studied. The results of the calculations showed that the interaction energy of the complexes increased in proportion with the ratio of ion charge, electronegativity and ionization potential to the cation diameter. In addition, based on the extraction distribution coefficient in the gas phase, it is found that the 15-crown-5 could not extract metal cations investigated.

AB INITIO INVESTIGATION OF 12-CROWN-4 AND BENZO-12-CROWN-4 COMPLEXES WITH Li+, Na+, K+, Zn2+, Cd2+, AND Hg2+ Yahmin Yahmin; Harno Dwi Pranowo; Ria Armunanto
Indonesian Journal of Chemistry Vol 10, No 1 (2010)
Publisher : Universitas Gadjah Mada

The structure and binding energies of 12-crown-4 and benzo-12-crown-4 complexes with Li+, Na+, K+, Zn2+, Cd2+, and Hg2+were investigated with ab initio calculations using Hartree-Fock approximation and second-order perturbation theory. The basis set used in this study is lanl2mb. The structure optimization of cation-crown ether complexes was evaluated at HF/lanl2mb level of theory and interaction energy of the corresponding complexes was calculated at MP2/lanl2mb level of theory (MP2/lanl2mb//HF/lanl2mb). Interactions of the crown ethers and the cations were discussed in term of the structure parameter of crown ether. The binding energies of the complexes show that all complex formed from transition metal cations is more stable than the complexes formed from alkali metal cations.

Co-Authors Bambang Setiaji Harno Dwi Pranowo Ihsanul Arief Yahmin Yahmin

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