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All Journal SAINTIFIK@ : Jurnal Pendidikan MIPA
Muliadi Muliadi
Universitias Khairun
Education Social Sciences Other

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Quantitative Structure Activity Relationship (QSAR) Analysis of Antimicrobial Escherichia Coli by Transition Metal Complexes With 8-Hydroxyquinoline Muliadi Muliadi
SAINTIFIK@: Jurnal Pendidikan MIPA Vol 11 No 1 (2026): SAINTIFIK@: Jurnal Pendidikan MIPA EDISI MARET 2026
Publisher : Universitas Khairun

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.33387/saintifik.v11i1.9824

Abstract

Structural modeling and computational optimization of molecular geometry have been carried out using ChemDraw Ultra 12.0 and Gaussian-09. The measured parameters are electronic descriptors, hydrophobic descriptors and steric descriptors. The result of geometry optimization using the DFT method (B3LYP) with a set base of 6-31G is the total energy and heat of formation of each complex compound. Determination of the relationship between descriptors and antimicrobial activity which includes Log P, Polarizability, PSA, EHOMO, ELUMO, ∆EG, MD, Harary Index, Randic Index, and Wiener Index. The results of the correlation indicate a relationship with antimicrobial activity. Furthermore, the best HKSA equation model was determined by multilinear regression analysis using the SPSS 25 IMB package program.
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