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INDONESIA
Indonesian Journal of Chemistry
Published by Universitas Gadjah Mada
ISSN : 14119420     EISSN : 24601578     DOI : -
Core Subject : Science, Engineering,
Chemical Engineering, Chemistry & Bioengineering Chemistry
Indonesian Journal of Chemistry is an International, peer-reviewed, open access journal that publishes original research articles, review articles, as well as short communication in all areas of chemistry including applied chemistry. The journal is accredited by The Ministry of Research, Technology and Higher Education (RISTEKDIKTI) No : 21/E/KPT/2018 (in First Rank) and indexed in Scopus since 2012. Since 2018 (Volume 18), Indonesian Journal of Chemistry publish four issues (numbers) annually (February, May, August and November).
Arjuna Subject : -
Articles 22 Documents
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Search results for , issue "Vol 17, No 2 (2017)" : 22 Documents clear
Binary Quantitative Structure-Activity Relationship Analysis to Increase the Predictive Ability of Structure-Based Virtual Screening Campaigns Targeting Cyclooxygenase-2 Enade Perdana Istyastono
Indonesian Journal of Chemistry Vol 17, No 2 (2017)
Publisher : Universitas Gadjah Mada

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (286.833 KB) | DOI: 10.22146/ijc.24172

Abstract

Structure-Based Virtual Screening (SBVS) campaigns employing Protein-Ligand Interaction Fingerprints (PLIF) identification have served as a powerful strategy in fragments and ligands identification, both retro- and prospectively. Most of the SBVS campaigns employed PLIF by comparing them to a reference PLIF to calculate the Tanimoto-coefficient. Since the approach was reference dependent, it could lead to a very different discovery path if a different reference was used. In this article, references independent approach, i.e. decision trees construction using docking score and PLIF as the descriptors to increase the predictive ability of the SBVS campaigns in the identification of ligands for cyclooxygenase-2 is presented. The results showed that the binary Quantitative-Structure Activity Relationship (QSAR) analysis could significantly increase the predictive ability of the SBVS campaign. Moreover, the selected decision tree could also pinpoint the molecular determinants of the ligands binding to cyclooxygenase-2.
Synthesis, Characterization and DFT Study of 4,4′-Oxydianiline Imines as Precursors of Tetrahalo-1,3-oxazepine-1,5-dione Abdullah Hussein Kshash; Mohammed Ghannam Mokhlef
Indonesian Journal of Chemistry Vol 17, No 2 (2017)
Publisher : Universitas Gadjah Mada

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (369.094 KB) | DOI: 10.22146/ijc.22437

Abstract

This work presents four Schiff bases derived from 4,4′-Oxydianiline, distinguished by the para substituted halogen of benzaldehyde. These bases were used to synthesize eight compounds of di-1,3-oxazepine by direct condensation with tetrachloro phthalic anhydride and tetrabromo phthalic anhydride. The reactions were monitored with TLC and all structures were characterized using spectroscopic techniques such as FT-IR, 1H-NMR, 13C-NMR and C, H, N techniques. On the other hand, a theoretical study by Density Functional Theory (DFT) for the electronic structures was intended to study the effects of para-substituted halogen of benzaldehyde on the electronic structure of synthesized Schiff bases by using the Gaussian program. Theoretical results indicate that there is no effect of halogen atoms except for bromine on HOMO and LUMO energies of the synthesized compounds.

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