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data-driven Two-Stage Framework for Identification and Characterization of different Antibiotic-Resistant Escherichia coli Isolates Based on Mass Spectrometry data

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Microbiology spectrum 2023年第3期11卷 e0347922页

作者： Chia-Ru Chung Hsin-Yao Wang Chun-Han Yao Li-Ching Wu Jang-Jih Lu Jorng-Tzong Horng Tzong-Yi Lee Department of Computer Science and Information Engineering National Central University Taoyuan Taiwan. Department of Laboratory Medicine Chang Gung Memorial Hospital at Linkou Taoyuan Taiwan. Ph.D. Program in Biomedical Engineering Chang Gung University Taoyuan Taiwan. Department of Biomedical Sciences and Engineering National Central University Taoyuan Taiwan. College of Medicine Chang Gung University Taoyuan Taiwan. Department of Medical Biotechnology and Laboratory Science Chang Gung University Taoyuan Taiwan. Department of Bioinformatics and Medical Engineering Asia University Taichung Taiwan. Institute of Bioinformatics and Systems Biology National Yang Ming Chiao Tung University Hsinchu Taiwan.

In clinical microbiology, matrix-assisted laser desorption ionization-time-of-flight mass spectrometry (MALdI-TOF MS) is frequently employed for rapid microbial identification. However, rapid identification of antimicrobial resistance (AMR) in Escherichia coli based on a large amount of MALdI-TOF MS data has not yet been reported. This may be because building a prediction model to cover all E. coli isolates would be challenging given the high diversity of the E. coli population. This study aimed to develop a MALdI-TOF MS-based, data-driven, two-stage framework for characterizing different AMRs in E. coli. Specifically, amoxicillin (AMC), ceftazidime (CAZ), ciprofloxacin (CIP), ceftriaxone (CRO), and cefuroxime (CXM) were used. In the first stage, we split the data into two groups based on informative peaks according to the importance of the random forest. In the second stage, prediction models were constructed using four different machine learning algorithms-logistic regression, support vector machine, random forest, and extreme gradient boosting (XGBoost). The findings demonstrate that XGBoost outperformed the other four machine learning models. The values of the area under the receiver operating characteristic curve were 0.62, 0.72, 0.87, 0.72, and 0.72 for AMC, CAZ, CIP, CRO, and CXM, respectively. This implies that a data-driven, two-stage framework could improve accuracy by approximately 2.8%. As a result, we developed AMR prediction models for E. coli using a data-driven two-stage framework, which is promising for assisting physicians in making decisions. Further, the analysis of informative peaks in future studies could potentially reveal new insights. Based on a large amount of matrix-assisted laser desorption ionization-time-of-flight mass spectrometry (MALdI-TOF MS) clinical data, comprising 37,918 Escherichia coli isolates, a data-driven two-stage framework was established to evaluate the antimicrobial resistance of E. coli. Five antibiotics, including a

关键词： MALdI-TOF MS antimicrobial resistance cephalosporin cephalosporins fluoroquinolones machine learning matrix-assisted laser desorption ionization–time of flight mass spectrometry penicillin penicillins

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Novel design of NiS 2 and V 3 Ni(SO 4 ) 4 · 24H 2 O composites with controllable synthetic temperature and duration as an efficient active material for battery supercapacitor hybrids

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Journal of Energy Storage 2025年 130卷

作者： Tsung-Rong Kuo Wei-Lun Huang Chutima Kongvarhodom Muhammad Saukani Sibidou Yougbaré Hung-Ming Chen Lu-Yin Lin Graduate Institute of Nanomedicine and Medical Engineering College of Biomedical Engineering Taipei Medical University Taipei 11031 Taiwan International Ph.D. Program in Biomedical Engineering College of Biomedical Engineering Taipei Medical University Taipei 11031 Taiwan Precision Medicine and Translational Cancer Research Center Taipei Medical University Hospital Taipei 11031 Taiwan Department of Chemical Engineering and Biotechnology National Taipei University of Technology Taipei Taiwan Department of Chemical Engineering King Mongkut's University of Technology Thonburi 126 Pracha-u-thit Toong-kru Bangkok 10140 Thailand Department of Mechanical Engineering Faculty of Engineering Universitas Islam Kalimantan MAB Jl. Adhyaksa No. 2 Banjarmasin 70124 Indonesia Institut de Recherche en Sciences de la Santé (IRSS-DRCO)/Nanoro 03 B.P 7192 Ouagadougou 03 Burkina Faso Gingen technology Co. LTD. Rm. 7 10F. No.189 Sec. 2 Keelung Rd. Xinyi Dist. Taipei 11054 Taiwan

Nickel–vanadium (Ni V) composites are considered as promising active materials for battery supercapacitor hybrids (BSHs), owing to multiple oxidation states, high theoretical capacitance, and tunable redox activity. Structural optimization and sulfur incorporation are effective strategies to improve conductivity and structural stability. Hydrothermal parameters such as temperature and duration significantly influence the material and electrochemical properties. In this study, novel Ni V composites are synthesized via a hydrothermal process at different temperatures and durations as the active material of BSHs. The Ni V composites primarily consist of NiS 2 and V 3 Ni(SO 4 ) 4 · 24H 2 O. The Ni V composites synthesized using 150 °C and 10 h (Ni-V150@10) shows the largest specific capacitance (C F ) of 1381.3 F/g (621.6 C/g) at 20 mV/s, owing to its favorable twisted layered structure and abundant electroactive NiS 2 . A BSH constructed with Ni-V150@10 and reduced graphene oxide electrodes shows a maximum energy density of 9.6 Wh/kg at the power density of 857 W/kg. The capacitance retention of 96.6% and a Coulombic efficiency of 96.9% are also attained after 10,000 charge/discharge cycles. This study provides a clear approach for designing high-performance active materials with controllable hydrothermal temperature and duration, which can be extended to improve the electrochemical performance of other bimetallic composites in the future.

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Natural sweetener glycyrrhizin protects against precocious puberty by modulating the gut microbiome

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Life sciences 2024年 350卷 122789页

作者： Nguyen, Nam Nhat Lin, Chia-Yuan Tsai, Wan-Ling Huang, Hui-Yu Chen, Chung-Ming Tung, Yu-Tang Chen, Yang-Ching International Ph.D. Program in Medicine College of Medicine Taipei Medical University Taipei 110 Taiwan Department of Food Science National Taiwan Ocean University Keelung 202 Taiwan Department of Family Medicine School of Medicine College of Medicine Taipei Medical University Taipei 110 Taiwan Department of Health Promotion and Gerontological Care College of LOHAS Taipei University of Marine Technology New Taipei City 251 Taiwan Graduate Institute of Metabolism and Obesity Sciences Taipei Medical University Taipei 110 Taiwan Department of Pediatrics School of Medicine College of Medicine Taipei Medical University Taipei 110 Taiwan Department of Pediatrics Taipei Medical University Hospital Taipei 110 Taiwan Graduate Institute of Biotechnology National Chung Hsing University Taichung 402 Taiwan Department of Family Medicine Wan Fang Hospital Taipei Medical University Taipei 116 Taiwan School of Nutrition and Health Sciences College of Nutrition Taipei Medical University Taipei 110 Taiwan Nutrition Research Center Taipei Medical University Hospital Taipei 110 Taiwan

Aims: Precocious puberty (PP) may lead to many adverse outcomes. Recent evidence suggests that PP is a gut–brain disease. On the other hand, the use of glycyrrhizin, a natural sweetener, has become popular in the past decade. Glycyrrhizin possesses various health benefits, but its impact on PP has yet to be investigated. We aimed to explore the protective effects of glycyrrhizin against PP in both humans (observational) and animals (interventional). Materials and methods: In the human cohort, we investigated the association between glycyrrhizin consumption and risk of PP. In the animal experiment, we observed puberty onset after feeding danazol-induced PP rats with glycyrrizin. Blood, fecal, and hypothalamic samples were harvested to evaluate potential mechanistic pathways. We also performed a fecal microbiota transplantation to confirm to causal relationship between glycyrrhizin and PP risk. Key findings: Glycyrrhizin exhibited a protective effect against PP in children (OR 0.60, 95%CI: 0.39–0.89, p = 0.013), primarily driven by its significance in girls, while no significant effect was observed in boys. This effect was consistent with findings in rodents. These benefits were achieved through the modulation of the gut microbiome, which functionally suppressed the hypothalamic–pituitary–gonadal axis and prevented PP progression. A fecal microbiota transplantation indicated that the causal correlation between glycyrrhizin intake and PP is mediated by the gut microbiome alterations. Significance: Our findings suggest that glycyrrhizin can protect against PP by altering the gut microbiome. Long term use of glycyrrhizin is safe and tolerable. Therefore, glycyrrhizin can serve as a safe and affordable complementary therapy for PP. © 2024 Elsevier Inc.

关键词： Fecal microbiota transplantation Glycyrrhizin Gut microbiome Gut-brain disease Hypothalamic-pituitary-gonadal axis Natural sweetener Precocious puberty

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Co-MOF-67/carbon black composite: A novel electrochemical platform for furazolidone detection for food analysis

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Food chemistry 2025年 489卷 145023页

作者： Arunkumar Selvam Meenakumari Gopakumar Gopika Chih-Yu Kuo Beena Saraswathyamma Kareem Yusuf Mani Govindasamy International Graduate Program in Energy and Optoelectronic Materials (EOMP) National Taipei University of Technology Taipei 10608 Taiwan Department of Chemical Engineering and Biotechnology National Taipei University of Technology Taipei 10608 Taiwan. Department of Chemistry Amrita Vishwa Vidyapeetham Amritapuri campus Clappana P O Kollam Kerala 690525 India Department of Chemistry Korea University Seongbuk-gu Seoul Republic of Korea. Department of Chemical Engineering and Biotechnology National Taipei University of Technology Taipei 10608 Taiwan High-Value Biomaterials Research and Commercialization Center National Taipei University of Technology Taipei 106 Taiwan. Electronic address: chihyukuo@ntut.edu.tw. Department of Chemistry Amrita Vishwa Vidyapeetham Amritapuri campus Clappana P O Kollam Kerala 690525 India. Department of Chemistry College of Science King Saud University Riyadh 11451 Saudi Arabia. International Ph.D. Program in Innovative Technology of Biomedical Engineering and Medical Devices Ming Chi University of Technology New Taipei City 243303 Taiwan Research Center for Intelligent Medical Devices Ming Chi University of Technology New Taipei City 243303 Taiwan. Electronic address: manymany2025@mail.mcut.edu.tw.

Furazolidone (FZd), a nitrofuran antibiotic used for the treatment of bacterial and protozoal illnesses, generates apprehensions about its potential toxicity and mutagenicity. The swift and dependable identification of FZd in food and biological specimens is essential for public health and regulatory adherence. This study presents a novel electrochemical sensor using a glassy carbon electrode (GCE) modified with a cobalt-based metal-organic framework (Co-MOF) and carbon black (CB) composite (Co-MOF@CB/GCE) for the sensitive detection of FZd. The Co-MOF@CB composite enhances electron transport and expands the electroactive surface area. Characterization investigations confirmed the successful fabrication of the Co-MOF@CB/GCE sensor. Electrochemical analyses revealed an extensive detection range (0.4-610 μmolL) and a minimal detection limit (0.0875 μmolL). The sensor exhibited great repeatability, stability, and selectivity, demonstrating efficient FZd detection in milk, honey, and chicken. This sensor provides a reliable, economical tool for FZd detection in regulatory and public health contexts.

关键词： Biological analysis Carbon black Cobalt metal-organic framework Electrochemical detection Furazolidone Health care test

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Novel design and performance analysis of WSN node using NRF and ATmega328

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IOP Conference Series: Materials science and engineering 2021年第1期1020卷

作者： Ashish Gupta Rajesh Kumar Asst. Prof ABES Engineering College Ghaziabad (UP) & Ph.D. Scholar Department of Electronics & Communication Engineering North Eastern Regional Institute of Science and Technology Nirjuli Itanagar Arunachal Pradesh India Associate Professor Department of ECE North Eastern Regional Institute of Science and Technology Nirjuli Itanagar Arunachal Pradesh India

designing an efficient wireless sensing network (WSN) node over a remote location is a challenging task in the heterogeneous environment. The two implementation challenges are – first, large distance with comparatively signal coverage and second, power consumption for devices. It is observed that the use of energy harnessing techniques by the research communityhas proven successfully redemption in power consumption for circuits involving antenna, microcontroller and sensor. In present work, a novel schematic design of a low power wireless sensing node has been discussed which is used for connecting different sensors such as moisture and temperature sensor. The design considered the wireless sensor node with a power module, a NRF, an Atmega-328 microcontroller and a GSM module to upload data over the cloud. NRF facilitates long-range communication up to a range of 1000m by using a maximum current consumption of 15mA. The wireless sensor node are key elements in implementing Internet of Things. The performance in terms of power consumption is analyzed for long range communication. Experiment has been designed to transmit with an interval of 15 sec and interval of 60 sec. At the receiver end, the central node GSM sim800A module is used to upload data over the cloud platform Thingspeak. In comparative study with different microcontroller development boards & wireless methods it has been found that the designed WSN node is effective in saving power consumption. The node can act as master or slave and can communicate with several other nodes also.

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A disordered linker in the Polycomb protein Polyhomeotic tunes phase separation and oligomerization

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Molecular cell 2025年第11期85卷 2128-2146.e15页

作者： Tim M Gemeinhardt Roshan M Regy Tien M phan Nanu Pal Jyoti Sharma Olga Senkovich Andrea J Mendiola Heather J Ledterman Amy Henrickson daniel Lopes Utkarsh Kapoor Ashish Bihani djamouna Sihou Young C Kim david Jeruzalmi Borries demeler Chongwoo A Kim Jeetain Mittal Nicole J Francis Montreal Clinical Research Institute (IRCM) Montreal QC Canada Division of Experimental Medicine McGill University Montreal QC Canada. Artie McFerrin Department of Chemical Engineering Texas A&M University College Station TX USA. Department of Biochemistry and Molecular Medicine University of Montreal Montreal QC Canada. Montreal Clinical Research Institute (IRCM) Montreal QC Canada. Department of Biochemistry and Molecular Genetics Midwestern University Glendale AZ USA. Department of Chemistry and Biochemistry The University of Lethbridge Lethbridge AB Canada. Department of Chemistry and Biochemistry City College of New York New York NY USA. Department of Chemical and Biomedical Engineering University of Wyoming Laramie WY USA. Center for Materials Physics and Technology Naval Research Laboratory Washington DC USA. Department of Chemistry and Biochemistry City College of New York New York NY USA Ph.D. Program in Biochemistry The Graduate Center of the City University of New York New York NY USA Ph.D. Program in Biology The Graduate Center of the City University of New York New York NY USA Ph.D. Program in Chemistry The Graduate Center of the City University of New York New York NY USA. Department of Chemistry and Biochemistry The University of Lethbridge Lethbridge AB Canada Department of Chemistry and Biochemistry University of Montana Missoula MT USA. Artie McFerrin Department of Chemical Engineering Texas A&M University College Station TX USA Department of Chemistry Texas A&M University College Station TX USA Interdisciplinary Graduate Program in Genetics and Genomics Texas A&M University College Station TX USA. Electronic address: jeetain@tamu.edu. Division of Experimental Medicine McGill University Montreal QC Canada Department of Biochemistry and Molecular Medicine University of Montreal Montreal QC Canada. Electronic address: nicole.francis@ircm.qc.ca.

Biomolecular condensates are increasingly recognized as key regulators of chromatin organization, yet how their formation and properties arise from protein sequences remains incompletely understood. Cross-species comparisons can reveal both conserved functions and significant evolutionary differences. Here, we integrate in vitro reconstitution, molecular dynamics simulations, and cell-based assays to examine how drosophila and human variants of Polyhomeotic (ph)-a subunit of the PRC1 chromatin regulatory complex-drive condensate formation through their sterile alpha motif (SAM) oligomerization domains. We identify divergent interactions between SAM and the disordered linker connecting it to the rest of ph. These interactions enhance oligomerization and modulate both the formation and properties of reconstituted condensates. Oligomerization influences condensate dynamics but minimally impacts condensate formation. Linker-SAM interactions also affect condensate formation in drosophila and human cells and growth in drosophila imaginal discs. Our findings show how evolutionary changes in disordered linkers can fine-tune condensate properties, providing insights into sequence-function relationships.

关键词： CRISPR drosophila Polycomb analytical ultracentrifugation biochemistry biomolecular condensates gene regulation intrinsically disordered regions molecular dynamics simulations oligomerization phase separation sterile alpha motif

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Biological evaluation of sulfonate and sulfate analogues of lithocholic acid: A bioisosterism-guided approach towards the discovery of potential sialyltransferase inhibitors for antimetastatic study

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Bioorganic & medicinal chemistry letters 2024年 105卷 129760页

作者： Ser John Lynon P Perez Chia-Ling Chen Tzu-Ting Chang Wen-Shan Li Institute of Chemistry Academia Sinica Taipei 115 Taiwan Department of Applied Chemistry National Yang Ming Chiao Tung University Hsinchu 300 Taiwan Sustainable Chemical Science and Technology Taiwan International Graduate Program Academia Sinica Taipei 115 Taiwan Biomedical Translation Research Center Academia Sinica Taipei 115 Taiwan. Institute of Chemistry Academia Sinica Taipei 115 Taiwan. Biomedical Translation Research Center Academia Sinica Taipei 115 Taiwan Department of Medicinal and Applied Chemistry College of Life Science Kaohsiung Medical University Kaohsiung 807 Taiwan Ph.D. Program in Drug Discovery and Development Industry College of Pharmacy Taipei Medical University Doctoral Degree Program in Marine Biotechnology National Sun Yat-Sen University Kaohsiung 804 Taiwan Department of Chemistry College of Science Tamkang University New Taipei City 251 Taiwan. Electronic address: wenshan@gate.sinica.edu.tw.

The naturally occurring bile acid lithocholic acid (LCA) has been a crucial core structure for many non-sugar-containing sialyltranferase (ST) inhibitors documented in literature. With the aim of elucidating the impact of the terminal carboxyl acid substituent of LCA on its ST inhibition, in this present study, we report the (bio)isosteric replacement-based design and synthesis of sulfonate and sulfate analogues of LCA. Among these compounds, the sulfate analogue SPP-002 was found to selectively inhibit N-glycan sialylation by at least an order of magnitude, indicating a substantial improvement in both potency and selectivity when compared to the unmodified parent bile acid. Molecular docking analysis supported the stronger binding of the synthetic analogue in the enzyme active site. Treatment with SPP-002 also hampered the migration, adhesion, and invasion of MdA-MB-231 cells in vitro by suppressing the expression of signaling proteins involved in the cancer metastasis-associated integrin/FAK/paxillin pathway. In totality, these findings offer not only a novel structural scaffold but also valuable insights for the future development of more potent and selective ST inhibitors with potential therapeutic effects against tumor cancer metastasis.

关键词： Cancer metastasis Integrin-FAK-paxillin signaling pathway Lithocholic acid Sialyltransferase inhibitor

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design and Implementation of a Control, Monitoring and Supervision System for Train Movement Based on Fixed Block Signaling System with AVR Microprocessor

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IOP Conference Series: Materials science and engineering 2020年第1期671卷

作者： Mohammad Ali Sandidzadeh Farzaad Soleymaani Shahrouz Shirazi Associate Professor School of Railway Engineering Iran University of Science & Technology Ph.D. Student School of Railway Engineering Iran University of Science & Technology MSc. School of Railway Engineering Iran University of Science & Technology

Railway signaling and control systems are vital for the safe control of transport processes in rail traffic. Today, industry uses many processes, such as railway signaling systems, that must be controlled. Manufacturers of such systems have tried to update their products in line with modern industrial control technologies. In this paper, the possibility of using the common industrial automation equipment for a signaling system are investigated. different parts of the signaling system, including wayside equipment, field element controls (interlocking and object controller) and supervision systems were specified. Then, the interlocking logic was extracted based on a fixed block signaling system. Control, monitoring and supervision systems were designed with an AVR microcontroller and then implemented on printed circuit board. Finally, the outputs of the system and its results with various railway lines, based on chosen layout, were analyzed and its applications identified. These applications include wayside equipment monitoring, the training of traffic control operators, and movement safety tests of the line before setup of the main system.

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Calycosin Enhances Heat Shock Related-Proteins in H9c2 Cells to Modulate Survival and Apoptosis against Heat Shock

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The American journal of Chinese medicine 2024年第4期52卷 1173-1193页

作者： Pei-Fang Lai Ramasamy Mahendran Bruce Chi-Kang Tsai Cheng-You Lu Chia-Hua Kuo Kuan-Ho Lin Shang-Yeh Lu Yu-Ling Wu Yung-Ming Chang Wei-Wen Kuo Chih-Yang Huang Department of Emergency Medicine Hualien Tzu Chi Hospital Buddhist Tzu Chi Medical Foundation Hualien 970 Taiwan. Department of Medicine Tzu Chi University Hualien 970 Taiwan. Cardiovascular and Mitochondrial Related Disease Research Center Hualien Tzu Chi Hospital Buddhist Tzu Chi Medical Foundation Hualien 970 Taiwan. Department of Post-Baccalaureate Medicine College of Medicine National Chung Hsing University Taichung 402 Taiwan. Laboratory of Exercise Biochemistry University of Taipei Taipei 111 Taiwan. Institute of Sports Sciences University of Taipei Taipei 111 Taiwan. School of Physical Education and Sports Science Soochow University Suzhou 215021 China. Department of Kinesiology and Health College of William and Mary Williamsburg VA 23185 USA. Department of Emergency Medicine China Medical University Hospital Taichung 404 Taiwan. College of Medicine China Medical University Taichung 406 Taiwan. Division of Cardiovascular Medicine Department of Internal Medicine China Medical University Hospital Taichung 404 Taiwan. The School of Chinese Medicine for Post-Baccalaureate I-Shou University 840 Kaohsiung Taiwan. Chinese Medicine Department E-DA Hospital Kaohsiung 824 Taiwan. 1PT Biotechnology Co. Ltd. Taichung 433 Taiwan. Department of Biological Science and Technology College of Life Sciences China Medical University Taichung 406 Taiwan. Ph.D. Program for Biotechnology Industry China Medical University Taichung 406 Taiwan. School of Pharmacy China Medical University Taichung 406 Taiwan. Graduate Institute of Biomedical Sciences China Medical University Taichung 406 Taiwan. Department of Medical Laboratory Science and Biotechnology Asia University Taichung 413 Taiwan. Center of General Education Buddhist Tzu Chi Medical Foundation Tzu Chi University of Science and Technology Hualien 970 Taiwan. Department of Medical Research China Medical University Hospital China Medical University Taichung 404 Taiwan.

Heat shock proteins (HSPs), which function as chaperones, are activated in response to various environmental stressors. In addition to their role in diverse aspects of protein production, HSPs protect against harmful protein-related stressors. Calycosin exhibits numerous beneficial properties. This study aims to explore the protective effects of calycosin in the heart under heat shock and determine its underlying mechanism. H9c2 cells, western blot, TUNEL staining, flow cytometry, and immunofluorescence staining were used. The time-dependent effects of heat shock analyzed using western blot revealed increased HSP expression for up to 2[Formula: see text]h, followed by protein degradation after 4[Formula: see text]h. Hence, a heat shock damage duration of 4[Formula: see text]h was chosen for subsequent investigations. Calycosin administered post-heat shock demonstrated dose-dependent recovery of cell viability. Under heat shock conditions, calycosin prevented the apoptosis of H9c2 cells by upregulating HSPs, suppressing p-JNK, enhancing Bcl-2 activation, and inhibiting cleaved caspase 3. Calycosin also inhibited Fas/FasL expression and activated cell survival markers (p-PI3K, p-ERK, p-Akt), indicating their cytoprotective properties through PI3K/Akt activation and JNK inhibition. TUNEL staining and flow cytometry confirmed that calycosin reduced apoptosis. Moreover, calycosin reversed the inhibitory effects of quercetin on HSF1 and Hsp70 expression, illustrating its role in enhancing Hsp70 expression through HSF1 activation during heat shock. Immunofluorescence staining demonstrated HSF1 translocation to the nucleus following calycosin treatment, emphasizing its cytoprotective effects. In conclusion, calycosin exhibits pronounced protective effects against heat shock-induced damages by modulating HSP expression and regulating key signaling pathways to promote cell survival in H9c2 cells.

关键词： Astragalus Membranaceus Calycosin Cardiomyocyte Heart Protection Heat Shock Heat Shock-Related Protein

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Combining virtual screening with cis-/trans-cleavage enzymatic assays effectively reveals broad-spectrum inhibitors that target the main proteases of SARS-CoV-2 and MERS-CoV

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Antiviral research 2023年 216卷 105653页

作者： Yu-Jen Chang Uyen Nguyen phuong Le Jia-Jun Liu Sin-Rong Li Shao-Ting Chao Hsueh-Chou Lai Yu-Feng Lin Kai-Cheng Hsu Chih-Hao Lu Cheng-Wen Lin The Ph.D. Program of Biotechnology and Biomedical Industry China Medical University Taichung Taiwan. Department of Medical Laboratory Science and Biotechnology China Medical University Taichung Taiwan Graduate Institute of Biological Sciences and Technology China Medical University Taichung Taiwan. Graduate Institute of Biomedical Sciences China Medical University Taichung Taiwan. Department of Laboratory Medicine China Medical University Hospital Taichung Taiwan. Department of Medical Laboratory Science and Biotechnology China Medical University Taichung Taiwan. Division of Hepato-Gastroenterology Department of Internal Medicine China Medical University Hospital Taichung Taiwan. Department of Medical Laboratory Science and Biotechnology Asia University Taichung Taiwan. Graduate Institute of Cancer Biology and Drug Discovery Taipei Medical University Taipei Taiwan. The Ph.D. Program of Biotechnology and Biomedical Industry China Medical University Taichung Taiwan Institute of Bioinformatics and Systems Biology National Yang Ming Chiao Tung University Hsinchu Taiwan Department of Biological Science and Technology National Yang Ming Chiao Tung University Hsinchu Taiwan. Electronic address: chlu@nycu.edu.tw. Graduate Institute of Biological Sciences and Technology China Medical University Taichung Taiwan Graduate Institute of Biomedical Sciences China Medical University Taichung Taiwan Department of Medical Laboratory Science and Biotechnology Asia University Taichung Taiwan. Electronic address: cwlin@mail.cmu.edu.tw.

The main protease (M) of SARS-CoV-2 is essential for viral replication, which suggests that the M is a critical target in the development of small molecules to treat COVId-19. This study used an in-silico prediction approach to investigate the complex structure of SARS-CoV-2 M in compounds from the United States National Cancer Institute (NCI) database, then validate potential inhibitory compounds against the SARS-CoV-2 M in cis- and trans-cleavage proteolytic assays. Virtual screening of ∼280,000 compounds from the NCI database identified 10 compounds with highest site-moiety map scores. Compound NSC89640 (coded C1) showed marked inhibitory activity against the SARS-CoV-2 M in cis-/trans-cleavage assays. C1 strongly inhibited SARS-CoV-2 M enzymatic activity, with a half maximal inhibitory concentration (IC) of 2.69 μM and a selectivity index (SI) of >74.35. The C1 structure served as a template to identify structural analogs based on AtomPair fingerprints to refine and verify structure-function associations. M-mediated cis-/trans-cleavage assays conducted with the structural analogs revealed that compound NSC89641 (coded d2) exhibited the highest inhibitory potency against SARS-CoV-2 M enzymatic activity, with an IC of 3.05 μM and a SI of >65.57. Compounds C1 and d2 also displayed inhibitory activity against MERS-CoV-2 with an IC of <3.5 μM. Thus, C1 shows potential as an effective M inhibitor of SARS-CoV-2 and MERS-CoV. Our rigorous study framework efficiently identified lead compounds targeting the SARS-CoV-2 M and MERS-CoV M.

关键词： In-silico prediction MERS-CoV Main protease National cancer institute database SARS-CoV-2 cis-/trans-cleavage assay

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