What s My Substrate Computational Function Assignment of Candida parapsilosis ADH5 by Genome Database Search Virtual Screening and QM MM Calculations
Yazarlar (6)
Gaurao V Dhoke Rheinisch-Westfälische Technische Hochschule Aachen, Almanya
Dr. Öğr. Üyesi Yunus ENSARİ Kafkas Üniversitesi, Türkiye
Mehdı D Davarı Rheinisch-Westfälische Technische Hochschule Aachen, Almanya
Anna Joelle Ruff Rheinisch-Westfälische Technische Hochschule Aachen, Almanya
Ulrıch Schwaneberg Rheinisch-Westfälische Technische Hochschule Aachen, Almanya
Marco Bocola Rheinisch-Westfälische Technische Hochschule Aachen, Almanya
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Chemical Information and Modeling | ||
| Dergi ISSN | 1549-9596 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 07-2016 |
| Cilt / Sayı / Sayfa | 56 / 7 / 1313–1323 | DOI | 10.1021/acs.jcim.6b00076 |
| Makale Linki | http://pubs.acs.org/doi/abs/10.1021/acs.jcim.6b00076 | ||
| Özet |
| Zinc-dependent medium chain reductase from Candida parapsilosis can be used in the reduction of carbonyl compounds to pharmacologically important chiral secondary alcohols. To date, the nomenclature of cpADH5 is differing (CPCR2/RCR/SADH) in the literature, and its natural substrate is not known. In this study, we utilized a substrate docking based virtual screening method combined with KEGG, MetaCyc pathway, and Candida genome databases search for the discovery of natural substrates of cpADH5. The virtual screening of 7834 carbonyl compounds from the ZINC database provided 94 aldehydes or methyl/ethyl ketones as putative carbonyl substrates. Out of which, 52 carbonyl substrates of cpADH5 with catalytically active docking pose were identified by employing mechanism based substrate docking protocol. Comparison of the virtual screening results with KEGG, MetaCyc database search, and … |
| Anahtar Kelimeler |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Google Scholar | 15 |
| Web of Science | 11 |