Virtual screening applications in short-chain dehydrogenase/reductase research

KR Beck, T Kaserer, D Schuster, A Odermatt - The Journal of steroid …, 2017 - Elsevier
Several members of the short-chain dehydrogenase/reductase (SDR) enzyme family play
fundamental roles in adrenal and gonadal steroidogenesis as well as in the metabolism of …

Proteomics Readjustment of the Yarrowia lipolytica Yeast in Response to Increased Temperature and Alkaline Stress

VY Sekova, LI Kovalyov, MA Kovalyova, NN Gessler… - Microorganisms, 2021 - mdpi.com
Yeasts cope with a wide range of environmental challenges using different adaptive
mechanisms. They can prosper at extreme ambient pH and high temperatures; however …

Molecular docking study of natural compounds from red betel (Piper crocatum Ruiz & Pav) as inhibitor of secreted aspartic proteinase 5 (Sap 5) in Candida albicans

GM Gholam, IA Firdausy - Sasambo Journal of Pharmacy, 2022 - jffk.unram.ac.id
Candida albicans can cause adverse infections in humans. The targeting of Sap 5 is due to
its virulence factor in C. albicans. The method used is molecular docking using YASARA …

Computationally guided discovery and experimental validation of indole-3-acetic acid synthesis pathways

DC Garcia, X Cheng, ML Land, RF Standaert… - ACS chemical …, 2019 - ACS Publications
Elucidating the interaction networks associated with secondary metabolite production in
microorganisms is an ongoing challenge made all the more daunting by the rate at which …

Engineered P450 BM3 and cpADH5 coupled cascade reaction for β-oxo fatty acid methyl ester production in whole cells

Y Ensari, G de Almeida Santos, AJ Ruff… - Enzyme and Microbial …, 2020 - Elsevier
Hydroxy-or ketone-functionalized fatty acid methyl esters (FAMEs) are important compounds
for production of pharmaceuticals, vitamins, cosmetics or dietary supplements. Biocatalysis …

A comparative reengineering study of cpADH5 through iterative and simultaneous multisite saturation mutagenesis

Y Ensari, GV Dhoke, MD Davari, AJ Ruff… - …, 2018 - Wiley Online Library
Positions identified in directed evolution campaigns or by (semi) rational design can be
recombined iteratively or simultaneously. Iterative recombination has yielded many success …

New insights into the stereospecific reduction by an (S) specific carbonyl reductase from Candida parapsilosis ATCC 7330: experimental and QM/MM studies

S Sudhakara, C Ramakrishnan, MM Gromiha… - Catalysis Science & …, 2020 - pubs.rsc.org
Two representative substrates, a ketone 2-hydroxyacetophenone (2HAP) and an α-ketoester
ethyl-2-oxo-4-phenylbutanoate (EOPB) are reduced by a purified (S)-specific carbonyl …

Reversal of Regioselectivity in Zinc‐Dependent Medium‐Chain Alcohol Dehydrogenase from Rhodococcus erythropolis toward Octanone Derivatives

GV Dhoke, Y Ensari, DY Hacibaloglu, A Gärtner… - …, 2020 - Wiley Online Library
The zinc‐dependent medium‐chain alcohol dehydrogenase from Rhodococcus erythropolis
(ReADH) is one of the most versatile biocatalysts for the stereoselective reduction of ketones …

Dynamic description of the catalytic cycle of malate enzyme: stereoselective recognition of substrate, chemical reaction, and ligand release

Z Pu, M Zhao, Y Zhang, W Sun… - The Journal of Physical …, 2018 - ACS Publications
In protein engineering, investigations of catalytic cycle facilitate rational design of enzymes.
In the present work, deeper analysis on the catalytic cycle of malate enzyme (EC 1.1. 1.40) …

Inversion of cpADH5 Enantiopreference and Altered Chain Length Specificity for Methyl 3‐Hydroxyalkanoates

Y Ensari, GV Dhoke, MD Davari… - … A European Journal, 2017 - Wiley Online Library
Expanding the substrate scope of enzymes opens up new routes for synthesis of valuable
chemicals. Ketone‐functionalized fatty acid derivatives and corresponding chiral alcohols …