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Research Square 2021年

作者： Soonnarong, Rapeepun Tungsukruthai, Sucharat Nutho, Bodee Rungrotmongkol, Thanyada Vinayanuwattikun, Chanida Maluangnont, Tosapol Chanvorachote, Pithi Interdisciplinary Program of Pharmacology Graduate School Chulalongkorn University Bangkok Thailand Cell-based Drug and Health Products Development Research Unit Chulalongkorn University Bangkok Thailand Departments of Pharmacology and Physiology Faculty of Pharmaceutical Sciences Bangkok Thailand Department of Pharmacology Faculty of Science Mahidol University Bangkok Thailand Biocatalyst and Environmental Biotechnology Reseach Unit Department of Biochemistry Faculty of Science Chulalongkorn University Bangkok Thailand Program in Bioinformatics and Computational Biology Graduate School Chulalongkorn University Bangkok Thailand Division of Medical Oncology Department of Medicine Chulalongkorn University Bangkok Thailand College of Materials Innovation and Technology King Mongkut’s Institute of Technology Ladkrabang Bangkok Thailand

Background: Metal oxide nanomaterials are increasingly being exploited in cancer therapy thanks to their unique properties, which can enhance the efficacy of current cancer therapies. However, the nanotoxicity and mechanism of Ti0.8O2 nanosheets for specific site-targeting strategies in NSCLC have not yet been investigated. Methods: The effects of Ti0.8O2 nanosheets on cytotoxicity in NSCLC cells and normal cells were examined. The apoptosis characteristics, including condensed and fragmented nuclei, as assessed by positive staining with annexin V. The cellular uptake of the nanosheets and the induction of stress fiber were assessed via transmission electron microscopy (TEM) and scanning electron microscopy (SEM) analyses, respectively. We also evaluated the expression of protein in death mechanism to identify the molecular mechanisms behind the toxicity of these cells. We investigated the relationship between S-nitrosylation and the increase in p53 stability by molecular dynamics. Results: Ti0.8O2 nanosheets caused cytotoxicity in several lung cancer cells, but not in normal cells. The nanosheets could enter lung cancer cells and exert an apoptosis induction. Results for protein analysis further indicated the activation of p53, increased Bax, decreased Bcl-2 and Mcl-1, and activation of caspase-3. The nanosheets also exhibited a substantial apoptosis effect in drug-resistant metastatic primary lung cancer cells, and it was found that the potency of the nanosheets was dramatically higher than that of cisplatin and etoposide. In terms of their mechanism of action, we found that the mode of apoptosis induction was through the generation of cellular ONOO− mediated the S-nitrosylation of p53 at C182. Molecular dynamics analysis further showed that the S-nitrosylation of one C182 stabilized the p53 dimer. Consequently, this nitrosylation of the protein led to an upregulation of p53 through its stabilization. Conclusions: Taking all the evidence together, we provided info

关键词： Molecular dynamics

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FAST: Fast annotation with synchronized threads

FAST: Fast annotation with synchronized threads

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IEEE Symposium on Computational Intelligence and bioinformatics and Computational Biology (CIBCB)

作者： Dongjae Kim Aria S. Hahn Niels W. Hanson Kishori M. Konwar Steven J. Hallam Department of Computer Science University of British Columbia Vancouver BC Canada Koonkie Inc. Menlo Park CA USA Department of Microbiology & Immunology University of British Columbia Vancouver BC Canada Data & Analytics KPMG LLC Seattle WA USA Computer Science and Artificial Intelligence Laboratory Massachusetts Institute of Technology Cambridge MA USA Graduate Program in Bioinformatics University of British Columbia Vancouver BC Canada

ISBN: (纸本)9781509000128

FAST is a multi-threaded, I/O optimized Seed-and-Extend alignment program. FAST is extensible to nucleotide sequences making it comparable to both BLASTn and BLASTp, and also features several new usage flags reporting only HSPs meeting user defined e-value cut-offs. FASTs threaded database construction allows fast, low memory database construction e.g., RefSeq (9.4GB) can be indexed in under 5 minutes using 20 threads. The threaded database construction gives users the ability to create custom databases on demand which is useful for tasks requiring self-alignment, such as network construction [30]. Finally, FAST supports incremental database construction enabling users to keep their databases up-to-date by adding sequences without suffering the cost of reformatting the entire database. The FAST source is freely available through GitHub https:// ***/hallamlab/FAST and test datasets can be found on Dropbox https://***/sh/xvvavweuzgqybc4/ AAAWCrRnol67ZsXi2qLQWUuOa?

关键词： Instruction sets Synchronization Random access memory Algorithm design and analysis Data structures Indexes

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Theoretical Insights into Co2 Electroreduction on Single and Dual Heteroatom-Doped Diamonds

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SSRN 2023年

作者： Injongkol, Yuwanda Zhang, Rui-Qin Montoya, Alejandro Rungrotmongkol, Thanyada Jungsuttiwong, Siriporn Center of Excellence in Biocatalyst and Sustainable Biotechnology Department of Biochemistry Faculty of Science Chulalongkorn University Bangkok10330 Thailand City University of Hong Kong Hong Kong School of Chemical and Biomolecular Engineering The University of Sydney SydneyNSW2006 Australia Program in Bioinformatics and Computational Biology Graduate School Chulalongkorn University Bangkok10330 Thailand Department of Chemistry Faculty of Science Ubon Ratchathani University Ubon Ratchathani34190 Thailand

We employed Periodic Density Functional Theory (DFT) to investigate the catalytic activity of single and double dopant of boron (B), nitrogen (N), and phosphorous (P) anchored on diamond surfaces for the CO2 reduction reaction (CO2RR) by analyzing reaction energy profiles. Our findings show that the double-doped catalyst exhibits lower energy barriers in CO2RR compared to the single dopants. Specifically, when considering BB and NN configurations, there is a thermodynamic preference towards the formation of formic acid (HCOOH) with overpotentials of 0.40 and 0.09 V, respectively. The co-doped catalyst comprising B and N (BN) demonstrates a tendency towards the formation of HCOOH without requiring any applied overpotentials. Notably, BN outperforms other catalysts, occupying the top position on the volcano plot, indicating the lowest limiting potential (UL), remarkable thermal stability, and the ability to suppress the competing hydrogen evolution reaction (HER). This research provides valuable insights into the product differentiation in the electroreduction of CO2. © 2023, The Authors. All rights reserved.

关键词： Density functional theory

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Comparing the prediction performance of machine learning and deep learning methods for 3c-like protease cleavage sites 23

Comparing the prediction performance of machine learning and...

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7th International Conference on Medical and Health Informatics, ICMHI 2023

作者： Huang, Lan-Ying Chen, Chi-Wei Chang, Kai-Po Chu, Yen-Wei Medical Biotechnology National Chung Hsing University Taichung402 Taiwan Department of Pathology School of Medicine China Medical University Taichung402 Taiwan Department of Pathology China Medical University Hospital Taichung402 Taiwan Graduate Degree Program of Smart Healthcare and Bioinformatics I-Shou University Kaohsiung82445 Taiwan Department of Biomedical Engineering I-Shou University Kaohsiung82445 Taiwan Institute of Genomics and Bioinformatics National Chung Hsing University Taichung402 Taiwan Institute of Molecular Biology National Chung Hsing University Taichung402 Taiwan Agricultural Biotechnology Center National Chung Hsing University Taichung402 Taiwan Biotechnology Center National Chung Hsing University Taichung402 Taiwan Translational Medicine National Chung Hsing University Taichung402 Taiwan Rong Hsing Research Center for Translational Medicine National Chung Hsing University Taichung402 Taiwan Taichung402 Taiwan

ISBN: (纸本)9798400700712

The impact of COVID-19 on the human body after infection requires further investigation. The protease carried by the virus may interact with cellular proteins, thereby affecting the regulatory pathways. Machine learning can provide predictive information to aid the research design in such studies. This study examined the effectiveness of different encoding methods for training models using traditional machine learning and deep learning methods. Using the advantages of deep learning methods for high-dimensional data analysis, amino acid properties were extracted and classified. Viral polyprotein data were used as the training set and human protein substrates were collected from the literature as the independent test set. In the one-dimensional convolutional neural network model, the accuracy of the independent test set was the highest, at 0.832. © 2023 ACM.

关键词： Coronavirus

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The complete chloroplast genome ofArtocarpus altilis(Moraceae) and phylogenetic relationships

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Mitochondrial DNA Part B 2021年第8期6卷 2291-2293页

作者： Ueric José Borges de Souza Raíssa Nunes dos Santos Renisson Neponuceno de Araújo Filho Gil Rodrigues dos Santos Renato Almeida Sarmento Fabien De Bellis Fabrício Souza Campos a Laboratory of Bioinformatics & Biotechnology Federal University of Tocantins Gurupi Brazil b Department of Forestry Engineering Federal University of Tocantins Gurupi Brazil c Laboratory of Phytopathology Federal University of Tocantins Gurupi Brazil b Department of Forestry Engineering Federal University of Tocantins Gurupi Brazild Post-Graduate Program in Plant Production Federal University of Tocantins Gurupi Brazil e CIRAD UMR AGAP Institute Montpellier Francef UMR AGAP Institute University of Montpellier CIRAD INRAE L’Institut Agro Montpellier France

The chloroplast (cp) is an essential organelle in higher plants. The genes of the plastome are well suited to infer phylogenetic relationships among taxa. In this study, we report the assembly of the cp genome ofArtocarpus altilisand its phylogeny among species from Moraceae family. The cp genome ofA. altiliswas 160,822 base pair (bp) in length, comprising one large single-copy region of 88,692 bp, one small single-copy region of 19,290 bp, and a pair of inverted repeat regions (IRs) of 26,420 bp. A total of 113 different genes were predicted, including 79 protein-coding genes, 30tRNA genes, and fourrRNA genes. The phylogenetic analysis of 19 species belonging to the Moraceae family confirmed the phylogenetic proximity of the genusArtocarpusandMorusand the genetic similarity ofA. camansiandA. altilis.

关键词： Plastid genome plastome phylogenetic relationships

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Genome data mining approach to identify potential protein in crop plants

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AIP Conference Proceedings 2024年第1期3026卷

作者： Joko Pebrianto Trinugroho Faisal Asadi Bens Pardamean Bioinformatics & Data Science Research Center Bina Nusantara University Jakarta Indonesia 11480 Computer Science Department BINUS Graduate Program - Master of Computer Science Program Bina Nusantara University Jakarta Indonesia 11480

There is a need to produce more crop plants to meet the future global demand. However, the climate change has affected the global crop yield. Consequently, finding an alternative approach to improve crop yield becomes essential. The development of sequencing techniques, as well as information technologies, have enabled us to perform genome data mining. Using genome data mining approach, it is possible to identify or discover a protein which has a particular characteristic. This study aims to identify a protein, which could potentially improve crop yield, using genome data mining approach. D1 protein was used as the target, as this protein is highly involved in photosynthesis. Then, protein sequences of various crop plants were collected from biological database. After conducting data trimming and filtering, sequence analysis was performed. The analysis was used to construct phylogenetic tree and create a 3D protein model. Sequence analysis displayed variation in amino acid sequence in D1 protein. Protein modelling located the variations, which scattered within D1 protein. Furthermore, we highlighted the amino acid residues that are the targets for genetic engineering. The research findings may provide a reference to improve crop production through genome mining approach.

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Inhibition of topoisomerase IIα and induction of DNA damage in cholangiocarcinoma cells by altholactone and its halogenated benzoate derivatives

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Biomedicine and Pharmacotherapy 2020年 127卷 110149-110149页

作者： Kitdumrongthum, Sarunya Reabroi, Somrudee Suksen, Kanoknetr Tuchinda, Patoomratana Munyoo, Bamroong Mahalapbutr, Panupong Rungrotmongkol, Thanyada Ounjai, Puey Chairoungdua, Arthit Toxicology Graduate Program Faculty of Science Mahidol University Bangkok Thailand Excellent Center for Drug Discovery (ECDD) Mahidol University Bangkok Thailand Department of Pharmacology Faculty of Science Mahidol University Bangkok Thailand Department of Physiology Faculty of Science Mahidol University Bangkok Thailand Department of Chemistry Faculty of Science Mahidol University Bangkok Thailand Structural and Computational Biology Research Unit Department of Biochemistry Faculty of Science Chulalongkorn University Bangkok Thailand Program in Bioinformatics and Computational Biology Graduate School Chulalongkorn University Bangkok Thailand Department of Biology Faculty of Science Mahidol University Bangkok Thailand

Topoisomerase IIα enzyme (Topo IIα) plays a critical function in DNA replication process and is considered to be a promising target of anti-cancer drugs. In the present study, we reported that the altholactone derivatives modified by adding a halogenated benzoate group showed greater inhibitory activity on Topo IIα enzyme in cell-free system concomitant with cytotoxicity against the CCA cell lines (KKU-M055 and KKU-M213) than those of the parent altholactone. However, the cytotoxic activities of four halogenated benzoate altholactone derivatives including iodo-, fluoro-, chloro-, and bromobenzoate derivatives (compound 1, 2, 3, and 4, respectively) were of equal potency. The fluorobenzoate derivative (compound 2) was chosen for investigating the underlying mechanism in CCA cells. Compound 2 arrested CCA cell cycle at sub G1 phase and induced apoptotic cell death. It markedly inhibited Topo IIα protein expression in both KKU-M055 and KKU-M213 cells, which was accompanied by DNA double-strand breaks demonstrated by an increase in phosphorylated H2A.X protein. Interestingly, KKU-M055 cells, which express higher Topo IIα mRNA compared to KKU-M213 cells, showed greater sensitivity to the compound, indicating the selectivity of the compound to Topo IIα enzyme. By computational docking analysis, the binding affinity of altholactone (-52.5 kcal/mol) and compound 2 (-56.7 kcal/mol) were similar to that of the Topo II poison salvicine (-53.7 kcal/mol). The aromatic moiety of both altholactones embedded in a hydrophobic pocket of Topo II ATPase domain. In addition, compound 2 induced the formation of linear DNA in Topo II-mediated cleavage assay. Collectively, our results demonstrate that the addition of fluorobenzoyl group to altholactone enhances potency and selectivity to inhibit type IIα topoisomerases. Atholactone and fluorobenzoate derivative act as Topo II cleavage complexes stabilizing compounds or Topo II poisons preferentially through binding at ATPase domain of Topo

关键词： Altholactone Cholangiocarcinoma Halogenated benzoate Topoisomerase IIα

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General framework for the mechanical response of metallic glasses during strain-rate-dependent uniaxial compression

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Physical Review Materials 2023年第10期7卷 105604-105604页

作者： Weiwei Jin Amit Datye Udo D. Schwarz Mark D. Shattuck Corey S. O'Hern Department of Mechanical Engineering and Materials Science Yale University New Haven Connecticut 06520 USA Department of Chemical and Environmental Engineering Yale University New Haven Connecticut 06520 USA Benjamin Levich Institute and Physics Department The City College of New York New York New York 10031 USA Department of Physics Yale University New Haven Connecticut 06520 USA Department of Applied Physics Yale University New Haven Connecticut 06520 USA Graduate Program in Computational Biology and Bioinformatics Yale University New Haven Connecticut 06520 USA

Experimental data on compressive strength σmax versus strain rate ɛ̇eng for metallic glasses undergoing uniaxial compression show varying strain rate sensitivity. For some metallic glasses, σmax decreases with increasing ɛ̇eng, while for others, σmax increases with increasing ɛ̇eng, and for certain alloys σmax versus ɛ̇eng is nonmonotonic. To understand their strain rate sensitivity, we conduct molecular dynamics simulations of metallic glasses undergoing uniaxial compression at finite strain rates and coupled to heat baths with a range of temperatures T0 and damping parameters b. In the T0→0 and b→0 limits, we find that the compressive strength σmax versus temperature T obeys a “chevron-shaped” scaling relation. In the low-strain-rate regime, σmax decreases linearly with increasing T, whereas σmax grows as a power law with decreasing T in the high-strain-rate regime. For T0>0, σmax(T) deviates from the scaling curve at low strain rates, but σmax(T) rejoins the scaling curve as the strain rate increases. Enhanced dissipation reduces compression-induced heating, which causes σmax(T) to deviate from the b→0 scaling behavior for intermediate strain rates, but σmax(T) converges to the high-strain-rate power-law scaling behavior at sufficiently high strain rates. Determining σmax(T) as a function of b and T0 provides a general framework for explaining the strain rate sensitivity of metallic glasses under compression.

关键词： Compressive strength Mechanical deformation Amorphous materials Metallic glasses Molecular dynamics

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Deep Learning with Greedy Layer-Wise Compound Scaling for Temperature and Humidity Prediction in Solar Dryer Dome

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SSRN 2022年

作者： Cenggoro, Tjeng Wawan Elwirehardja, Gregorius Natanael Dominic, Nicholas Setiawan, Karli Eka Rahutomo, Reza Djuana, Endang Gunawan, Fergyanto E. Budiman, Arief S. Romeli, Sugiarto Pardamean, Bens Computer Science Department School of Computer Science Bina Nusantara University Jakarta11480 Indonesia Bioinformatics and Data Science Research Center Bina Nusantara University Jakarta11480 Indonesia Computer Science Department BINUS Graduate Program Master of Computer Science Program Bina Nusantara University Jakarta11480 Indonesia Information Systems Department School of Information Systems Bina Nusantara University Jakarta11480 Indonesia Electrical Engineering Department Faculty of Industrial Technology Universitas Trisakti Jakarta11440 Indonesia Industrial Engineering Department BINUS Graduate Program Master of Industrial Engineering Bina Nusantara University Jakarta11480 Indonesia Department of Manufacturing and Mechanical Engineering and Technology Oregon Institute of Technology Klamath FallsOR97601 United States PT. Impack Pratama Industri Jakarta Indonesia

Drying has been an eco-friendly and cost-efficient method to reduce post-harvest losses of agricultural crops. In various countries, the technique has been widely utilized in the form of Solar Dryer Dome (SDD) buildings. Accurate indoor microclimate forecasting is very important to implement smart control systems in SDDs that can maintain the ideal conditions, as the availability of solar energy is limited only at daytimes and the temperature may drop significantly during nighttimes in remote areas. The microclimate variables that play an important role in maintaining ideal environmental conditions include temperature and relative humidity. © 2022, The Authors. All rights reserved.

关键词： Forecasting

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Local and global measures of the shear moduli of jammed disk packings

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Physical Review E 2023年第5期107卷 054903-054903页

作者： Shiyun Zhang Weiwei Jin Dong Wang Ding Xu Jerry Zhang Mark D. Shattuck Corey S. O'Hern Department of Physics University of Science and Technology of China Hefei Anhui 230026 China Department of Mechanical Engineering and Materials Science Yale University New Haven Connecticut 06520 USA Benjamin Levich Institute and Physics Department The City College of New York New York New York 10031 USA Department of Physics Yale University New Haven Connecticut 06520 USA Department of Applied Physics Yale University New Haven Connecticut 06520 USA Graduate Program in Computational Biology and Bioinformatics Yale University New Haven Connecticut 06520 USA

Strain-controlled isotropic compression gives rise to jammed packings of repulsive, frictionless disks with either positive or negative global shear moduli. We carry out computational studies to understand the contributions of the negative shear moduli to the mechanical response of jammed disk packings. We first decompose the ensemble-averaged, global shear modulus as 〈G〉=(1−F−)〈G+〉+F−〈G−〉, where F− is the fraction of jammed packings with negative shear moduli and 〈G+〉 and 〈G−〉 are the average values from packings with positive and negative moduli, respectively. We show that 〈G+〉 and 〈|G−|〉 obey different power-law scaling relations above and below pN2∼1. For pN2>1, both 〈G+〉N and 〈|G−|〉N∼(pN2)β, where β∼0.5 for repulsive linear spring interactions. Despite this, 〈G〉N∼(pN2)β′ with β′≳0.5 due to the contributions from packings with negative shear moduli. We show further that the probability distribution of global shear moduli P(G) collapses at fixed pN2 and different values of p and N. We calculate analytically that P(G) is a Γ distribution in the pN2≪1 limit. As pN2 increases, the skewness of P(G) decreases and P(G) becomes a skew-normal distribution with negative skewness in the pN2≫1 limit. We also partition jammed disk packings into subsystems using Delaunay triangulation of the disk centers to calculate local shear moduli. We show that the local shear moduli defined from groups of adjacent triangles can be negative even when G>0. The spatial correlation function of local shear moduli C(r⃗) displays weak correlations for pnsub2<10−2, where nsub is the number of particles within each subsystem. However, C(r⃗) begins to develop long-ranged spatial correlations with fourfold angular symmetry for pnsub2≳10−2.

关键词： Jamming Packing & jamming problems Granular materials

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