The Quantum Chemical and QSAR Studies on Acinetobacter Baumannii Oxphos Inhibitors
Yazarlar (5)
Hakan Sezgin Sayiner Adiyaman Üniversitesi, Türkiye
Afaf A.S. Abdalrahm Kastamonu Üniversitesi, Türkiye
Murat A. Başaran Alanya Alaaddin Keykubat University, Türkiye
Vasyl Kovalishyn Institute Of Bioorganic Chemistry And Petrochemistry Of National Academy Of Sciences Of Ukraine, Ukrayna
Prof. Dr. Fatma Kandemirli Kastamonu Üniversitesi, Türkiye
| Makale Türü |
Özgün Makale
(SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale)
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| Dergi Adı | Medicinal Chemistry (Q2) | ||
| Dergi ISSN | 1573-4064 Dergi Bilgileri (2018) | ||
| Dergi Tarandığı Indeksler | SCI | ||
| Makale Dili | İngilizce | Basım Tarihi | 01-2018 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 05-04-2018 |
| Cilt / Sayı / Sayfa | 14 / 3 / 253–268 | DOI | 10.2174/1573406413666171002124408 |
| Makale Linki | https://hdl.handle.net/20.500.12868/248 | ||
| UAK Araştırma Alanları |
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| Özet |
| Background Acinetobacter is a Gram-negative, catalase-positive, oxidase-negative, non-motile, and no fermenting bacteria. Objective In this study, some of the electronic and molecular properties, such as the highest occupied molecular orbital energy (EHOMO), lowest unoccupied molecular orbital energy (ELUMO), the energy gap between EHOMO and ELUMO, Mulliken atomic charges, bond lengths, of molecules having impact on antibacterial activity against A. baumannii were studied. In addition, calculations of some QSAR descriptors such as global hardness, softness, electronegativity, chemical potential, global electrophilicity, nucleofugality, electrofugality were performed. Method The descriptors having impact on antibacterial activity against A. baumannii have been investigated based on the usage of 29 compounds employing two statistical methods called Linear Regression and Artificial Neural Networks … |
| Anahtar Kelimeler |
| A. baumannii | Artificial neural networks | DFT | Dragon | E. coli | Gram-negative bacteria | QSAR |
BM Sürdürülebilir Kalkınma Amaçları
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| Google Scholar | 11 |