Article
Biochemistry & Molecular Biology
Helena D. Tjornelund, Jesper Vind, Jesper Brask, John M. Woodley, Gunther H. J. Peters
Summary: This study investigates the molecular mechanism of the specific activity of Candida antarctica lipase B (CALB) in low-water environments using molecular dynamics simulations. Based on experiments and simulations, four criteria influencing the performance of the enzyme in organic media were proposed and it was shown that specific mutants can resist changes in water activity.
COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL
(2023)
Article
Multidisciplinary Sciences
Katarzyna Swiderek, Susana Velasco-Lozano, Miquel A. Galmes, Ion Olazabal, Haritz Sardon, Fernando Lopez-Gallego, Vicent Moliner
Summary: Biocatalysis plays a crucial role in plastic recycling. However, the understanding of the molecular mechanisms governing the catalytic performance of plastic-degrading enzymes is limited, hindering the development of more efficient enzyme-based technologies. This study investigates the hydrolysis of PET-derived diesters and PET trimers using CALB and provides insights into CALB's regioselectivity. The findings enable selective hydrolysis of BHET and offer potential applications in the valorization of PET by-products.
NATURE COMMUNICATIONS
(2023)
Article
Chemistry, Multidisciplinary
Yan Tuo, Guangping Li, Zhou Liu, Na Yu, Yuepeng Li, Li Yang, Haibin Liu, Yuanqiang Wang
Summary: In this study, we aimed to discover a novel inhibitor against Hsp90 for the treatment of fungal infections. By constructing 3D-QSAR models using CoMFA and CoMSIA, we designed 10 novel candidates guided by contour maps and binding modes. These candidates showed better potency and good ADME/T properties. Molecular dynamics simulations and energy evaluations further confirmed their stability and binding affinity. Our study provides theoretical clues for designing inhibitors against Hsp90 as anti-fungal agents.
NEW JOURNAL OF CHEMISTRY
(2022)
Article
Green & Sustainable Science & Technology
Hyunjun Ko, Mi-Jin Kim, Hyun-Jin Kim, Jin Kang, Ho-Yeon Lee, Jin Hyuk Lee, Jung-Hoon Bae, Bong Hyun Sung, Jung-Hoon Sohn
Summary: Food waste oil is a suitable raw material for biodiesel production, but water inhibits the reaction. By developing a mutant lipase CALB1422, ester synthesis can be catalyzed in the presence of water, resulting in higher conversion rates and yields of biodiesel from waste oil.
JOURNAL OF CLEANER PRODUCTION
(2023)
Article
Polymer Science
Joon Young Oh, Yu-Ri Oh, Dong-Myung Kim, Gyeong Tae Eom, Jae Kwang Song
Summary: Plastic waste causes environmental pollution, and enzymatic depolymerization is an environmentally friendly method for plastic recycling. In this study, a highly active polycaprolactone (PCL)-depolymerizing enzyme was screened and produced, which can efficiently degrade PCL and produce a large quantity of degradation products.
POLYMER DEGRADATION AND STABILITY
(2022)
Article
Biochemistry & Molecular Biology
Shristi Modanwal, Akhilesh Kumar Maurya, Saurav Kumar Mishra, Nidhi Mishra
Summary: Obesity/overweight is recognized as a major metabolic disorder, associated with other metabolic diseases such as cardiovascular disorders, type 2 diabetes, and cancer. The development of novel drugs for obesity is crucial, with Pancreatic Lipase being the best target.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Chemistry, Physical
Koen Adriaensen, Jannick Vercammen, Cedric Van Goethem, Kumar Varoon Agrawal, Dirk De Vos
Summary: In this study, a chemoenzymatic dynamic kinetic resolution (DKR) method for beta-amino esters was established through the evaluation of metal-based heterogeneous catalysts for racemization and enzyme catalysts for kinetic resolution. By selecting two promising racemization catalysts, the researchers established a relationship between catalyst characteristics and reaction selectivities, and achieved efficient DKR with excellent enantioselectivity.
CATALYSIS SCIENCE & TECHNOLOGY
(2022)
Article
Biochemistry & Molecular Biology
Martha Martin del Campo, Osvaldo Gomez-Secundino, Rosa M. Camacho-Ruiz, Juan C. Mateos Diaz, Marcelo Muller-Santos, Jorge A. Rodriguez
Summary: The effects of different concentrations of Hofmeister salts on the hydrolytic activity and secondary structure of CALB were investigated. The results showed that high salt concentrations enhanced the activity of CALB on specific substrates and induced structural changes after long-time incubation. These findings have important implications for understanding the catalytic mechanism of enzymes in high-salt environments.
BIOCHIMICA ET BIOPHYSICA ACTA-MOLECULAR AND CELL BIOLOGY OF LIPIDS
(2023)
Article
Biochemistry & Molecular Biology
Soukaina Bouamrane, Ayoub Khaldan, Halima Hajji, Reda El-mernissi, Marwa Alaqarbeh, Nada Alsakhen, Hamid Maghat, Mohammed Aziz Ajana, Abdelouahid Sbai, Mohammed Bouachrine, Tahar Lakhlifi
Summary: In this study, a set of 27 1,2,4-triazole compounds were tested as potential Candida Albicans inhibitors. The compound P1 showed satisfactory stability, binding energy, and oral bioavailability, indicating its potential as a future inhibitor for Candida Albicans infection.
MOLECULAR DIVERSITY
(2023)
Article
Chemistry, Physical
Kamal Tabti, Oumayma Abdessadak, Abdelouahid Sbai, Hamid Maghat, Mohammed Bouachrine, Tahar Lakhlifi
Summary: In this study, the Monte Carlo method was used to investigate the quantitative structure-activity relationship of novel steroidal spiro-oxindoles as potent antiproliferative inhibitors against human breast cancer. The models derived from this study provide valuable information on the molecular fragments responsible for the modulation of activity. Furthermore, the prediction of absorption, distribution, metabolism, excretion, and toxicity assists in drug development. The docking of the designed ligands and determination of the most selective receptor provide insights into the behavior and target specificity of the inhibitors, which is important for the development of new and more potent inhibitors against breast cancer.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Food Science & Technology
Corina Vasilescu, Cristina Paul, Simona Marc, Iosif Hulka, Francisc Peter
Summary: This study reports the synthesis of a hybrid sol-gel material based on organically modified silanes (ORMOSILs) with epoxy functional groups and its application in the stabilization of lipase type B from Candida antarctica (CalB) through sol-gel entrapment. The immobilization parameters were optimized, resulting in a matrix with excellent properties for biocatalytic esterifications. Characterization of the immobilized biocatalyst and correlation with the sol-gel matrix properties were accomplished through various techniques. The immobilization increased the operational and thermal stability of lipase, making it suitable for solventless synthesis applications.
Article
Agriculture, Multidisciplinary
Luiz R. Capucho, Ingrid V. Pereira, Adriana C. de Faria, Joyce K. Dare, Elaine F. F. da Cunha, Matheus P. Freitas
Summary: In this study, two sets of newly synthesized mesotrione analogs were investigated using multivariate image analysis applied to quantitative structure-activity relationships (MIA-QSAR). The results showed that the MIA-QSAR models based on van der Waals radii, electronegativity, and the r(vdW)/epsilon ratio were able to accurately predict the herbicidal activities of these compounds. Docking studies also revealed promising agrochemical candidates. Overall, the combination of multivariate image analysis and docking studies can reliably predict the herbicidal activities of mesotrione analogs.
JOURNAL OF THE SCIENCE OF FOOD AND AGRICULTURE
(2023)
Article
Chemistry, Physical
Judit E. Puskas, Gayatri Shrikhande, Kristof Molnar
Summary: This study investigated the synthesis of fluorescein-diacrylate (FL-DA) and four-functional fluoresceins (FL) through the Michael addition of secondary amines to FL-DA. FL-DA was successfully synthesized at a scale of 100 g. Diallyl amine (DAA) rapidly reacted with FL-DA, while diethanolamine (DEA) had a longer reaction time and was unstable. The addition reactions of aminodiols with longer carbon chains and diethyl-amino-diacetate (DIDA) were slower but could be accelerated using Candida antarctica lipase B (CALB) as a biocatalyst. The structure of tetrafunctional fluoresceins was confirmed by 13C and 1H NMR, and high resolution Mass Spectrometry (HRMS) demonstrated the formation of highly pure tetraallyl- and tetraethylacetate-fluoresceins. These multifunctional fluoresceins show promise for the synthesis of imaging agents for various applications.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Biochemistry & Molecular Biology
Zeping Lu, Mei Chen, Tongtong Jin, Binbin Nian, Yi Hu
Summary: Ionic liquids (ILs) are used as chemical modifiers to improve the efficiency, activity, and stability of enzymes. This study investigated the impact of ILs with different chain lengths on the enzymatic properties of Candida antarctica lipase B (CALB) and found that ILs significantly influenced CALB's absorption orientation. Molecular dynamics simulations showed that ILs with suitable chain lengths formed strong interactions with CNTs and ILs, stabilizing CALB's open state and improving its activity and stability. This study provides insights into the design of green modifiers for better immobilized enzymes and lays the groundwork for future research on IL modifiers.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
(2023)
Article
Chemistry, Medicinal
Valeria Catalani, Michelle Botha, John Martin Corkery, Amira Guirguis, Alessandro Vento, Norbert Scherbaum, Fabrizio Schifano
Summary: This study utilized computational models to analyze designer benzodiazepines (DBZDs) and predict their possible activity on GABA-ARs receptors. The validated QSAR model accurately predicted high biological activity values for a significant portion of the identified DBZDs, which was supported by docking studies and pharmacophore modeling.
Review
Biotechnology & Applied Microbiology
Yan Lyu, Lidan Ye, Jun Xu, Xiaohong Yang, Weiwei Chen, Hongwei Yu
BIOTECHNOLOGY LETTERS
(2016)
Article
Biochemistry & Molecular Biology
Weiwei Chen, Hongwei Yu, Lidan Ye
APPLIED BIOCHEMISTRY AND BIOTECHNOLOGY
(2016)
Article
Biotechnology & Applied Microbiology
Chengcheng Yang, Lidan Ye, Jiali Gu, Xiaohong Yang, Aipeng Li, Hongwei Yu
APPLIED MICROBIOLOGY AND BIOTECHNOLOGY
(2017)
Article
Biotechnology & Applied Microbiology
Yongqiang Zhu, Lidan Ye, Zhaofeng Chen, Weijiang Hu, Yanghui Shi, Jianbo Chen, Chenfei Wang, Yong Li, Weifeng Li, Hongwei Yu
ENZYME AND MICROBIAL TECHNOLOGY
(2017)
Article
Biotechnology & Applied Microbiology
Pingping Zhou, Wenping Xie, Aipeng Li, Fan Wang, Zhen Yao, Qi Bian, Yongqiang Zhu, Hongwei Yu, Lidan Ye
ENZYME AND MICROBIAL TECHNOLOGY
(2017)
Article
Biotechnology & Applied Microbiology
Fan Wang, Xiaomei Lv, Wenping Xei, Pingping Zhou, Yongqiang Zhu, Zhen Yao, Chengcheng Yang, Xiaohong Yang, Lidan Ye, Hongwei Yu
METABOLIC ENGINEERING
(2017)
Article
Chemistry, Physical
Xiaohong Yang, Lidan Ye, Aipeng Li, Chengcheng Yang, Huilei Yu, Jiali Gu, Fei Guo, Ling Jiang, Fan Wang, Hongwei Yu
CATALYSIS SCIENCE & TECHNOLOGY
(2017)
Article
Engineering, Chemical
Lidan Ye, Xiaomei Lv, Hongwei Yu
FRONTIERS OF CHEMICAL SCIENCE AND ENGINEERING
(2017)
Article
Biotechnology & Applied Microbiology
Muhammad Naeem, Ashfaq Ur Rehman, Bin Shen, Lidan Ye, Hongwei Yu
BIOCHEMICAL ENGINEERING JOURNAL
(2018)
Article
Biotechnology & Applied Microbiology
Pingping Zhou, Wenping Xie, Zhen Yao, Yongqiang Zhu, Lidan Ye, Hongwei Yu
BIOTECHNOLOGY AND BIOENGINEERING
(2018)
Article
Biochemistry & Molecular Biology
Jiali Gu, Hongfei Tong, Laiyu Sun, Zhijian Lin
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2019)
Article
Biochemical Research Methods
Zhen Yao, Pingping Zhou, Bingmei Su, Sisi Su, Lidan Ye, Hongwei Yu
ACS SYNTHETIC BIOLOGY
(2018)
Article
Agriculture, Multidisciplinary
Pingping Zhou, Min Li, Bin Shen, Zhen Yao, Qi Bian, Lidan Ye, Hongwei Yu
JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
(2019)
Article
Biotechnology & Applied Microbiology
Yongqiang Zhu, Wenqiang Lu, Lidan Ye, Zhaofeng Chen, Weijiang Hu, Chenfei Wang, Jianbo Chen, Hongwei Yu
BIOCHEMICAL ENGINEERING JOURNAL
(2017)
Review
Biotechnology & Applied Microbiology
Lidan Ye, Chengcheng Yang, Hongwei Yu
APPLIED MICROBIOLOGY AND BIOTECHNOLOGY
(2018)