Investigating the Feasibility of Using Concrete Containing Waste Paper Sludge Ash and Pozzolanic Materials to Repair Bridge Stub Columns by F. Delaram, Y. Mohammadi, M. R. Adlparvar

“…The columns of marine structures and docks also include such problems. In addition to the problem of environmental hazards, the bridge columns may fail due to design problems or increasing needs. …”
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Unraveling cerebroprotective potential of fenchone: A combined in vivo and in silico exploration of nitric oxide synthase modulation by Bangaru Mamatha, Anka Rao Areti, DSNBK Prasanth, Narender Malothu

“…Abstract In this study, we investigated the cerebroprotective effects of fenchone (FEN) against brain ischemia through in silico and in vivo approaches, focusing on the inhibition of nitric oxide synthase (NOS) and the modulation of oxidative stress markers. Molecular docking revealed the potential binding affinity of FEN for the NOS active site, with a binding energy of -6.6 kcal/mol. …”
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Bioinformatics exploration of identified garlic-derived antimicrobial peptides: a food-based approach to quorum sensing inhibition in foodborne pathogens by Mahmoud Dahab, Mohammed Aladhadh

“…We have modeled, characterized, and docked garlic-derived peptides to assess their antimicrobial properties. …”
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SPI1 facilitates microfracture-mediated cartilage regeneration in the elderly by enhancing bone marrow stromal cells stemness by Changjiang Wang, Yishu Wang, Yueqiang Gu, Yi Zhu, Rui Yin, Yang Li, Jianchao Gui

“…Furthermore, molecular docking suggested a possible interaction between SPI1 and 5-Aza-2′-deoxycytidine (5Aza). …”
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A Review of the Progress in the Development of Leishmaniasis Vaccines by Narges Khaghanzadeh, Fatemeh Javadi, Afshin Samiei

“…The LeishChim vaccine, designed using immunoinformatics and molecular docking techniques, has shown promising efficacy results in mouse studies. …”
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MAGEB2-Mediated Degradation of EGR1 Regulates the Proliferation and Apoptosis of Human Spermatogonial Stem Cell Lines by Xueheng Zhao, Zenghui Huang, Yongzhe Chen, Qianyin Zhou, Fang Zhu, Huan Zhang, Dai Zhou

“…Further, using protein interaction prediction, molecular docking, and immunoprecipitation, we found that MAGEB2 interacted with early growth response protein 1 (EGR1) in SSC lines. …”
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Arenobufagin suppresses the progression of early-stage hepatocellular carcinoma by inhibiting EpCAM-mediated tumor stemness by Lijuan Deng, Lifang Zou, Chunhong Zhou, Fuqin Yang, Fen Ouyang, Yingru Zhu, Huihui Cao, Min Hu, Xiaoshen Zhang, Junshan Liu

“…Furthermore, arenobufagin inhibited the viability of Hep3B and Huh7 cells with IC 50 values of 36.4 nM and 123.4 nM after 72 h of treatment, respectively. Molecular docking data further indicated that arenobufagin binds EpCAM. …”
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Study on Vibration Characteristics of a Shipboard Helicopter Tail Horizontal Shaft System with an End Gear Folding Mechanism by Li Miaomiao, Zhang Zhao, Zhu Rupeng, Wang Xi, Liang Fudong

“…An end gear folding mechanism allows for folding of the tail horizontal shaft system, increasing the number of shipboard helicopters that can be docked on aircraft carriers. At the same time, the end gear folding mechanism affects the vibration characteristics of the helicopter tail horizontal shaft system. …”
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Plants and fungi metabolites as novel autophagy inducers and senescence inhibitors by Rivka Ofir

“…New AI/SI can be identified using various approaches like hypothesis-driven approach for screening receptor agonists using an in-silico library of thousands of natural compounds; cheminformatics studies of phytochemicals using docking and molecular dynamics simulation, structure similarities/mimicry in vitro, “blind” high throughput screening (HTS) of libraries of natural metabolites against relevant models, and more. …”
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Structural Exploration and Conformational Transitions in MDM2 upon DHFR Interaction from Homo sapiens: A Computational Outlook for Malignancy via Epigenetic Disruption by Arundhati Banerjee, Sujay Ray

“…Further, protein-protein docking was executed with MDM2 and the experimentally validated X-ray crystallographic DHFR. …”
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Immunoinformatics Approach for Epitope-Based Peptide Vaccine Design and Active Site Prediction against Polyprotein of Emerging Oropouche Virus by Utpal Kumar Adhikari, Mourad Tayebi, M. Mizanur Rahman

“…The selected epitopes showed 95.77% coverage for the mixed Brazilian population. The docking simulation ensured the binding interaction with high affinity. …”
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Cellular electron tomography of the apical complex in the apicomplexan parasite Eimeria tenella shows a highly organised gateway for regulated secretion. by Alana Burrell, Virginia Marugan-Hernandez, Richard Wheeler, Flavia Moreira-Leite, David J P Ferguson, Fiona M Tomley, Sue Vaughan

“…We quantified the number and location of rhoptries and micronemes within cells and show a highly organised gateway for trafficking and docking of rhoptries, micronemes and microtubule-associated vesicles within the conoid around a set of intra-conoidal microtubules. …”
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How safety leadership, social capital, and safety awareness affect safety citizenship behavior: a mediation perspective by Andjar Budi Wibawanti, Lim Sanny, Denny Siahaan, Sundring Pantja Djati

“…The study employs a causal design and survey methods in a quantitative manner. 120 crew members of passenger ships that were docked at Tanjung Priok Port in Jakarta made up the sample. …”
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Molecular Interactions of Renin with Chikusetsusaponin IV and Momordin IIc by Hai-Ling Zhang, Gui-Lan Zhu, Xiao-Tian Chen

“…The paper dealt with the molecular mechanism for the binding sites and driving forces of renin with chikusetsusaponin IV and momordin IIc by means of molecular docking and free energy calculation based on the crystal structure. …”
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Molecular Modeling and Simulation Analysis of Antimicrobial Photodynamic Therapy Potential for Control of COVID-19 by Maryam Pourhajibagher

“…In addition, primary screening of binding modes through molecular docking showed that curcumin desires to bind and interact with residues of SARS-CoV-2-SG as the main site to enhance the yield of aPDT. …”
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Multi-omics and machine learning-driven CD8+ T cell heterogeneity score for head and neck squamous cell carcinoma by Di He, Zhan Yang, Tian Zhang, Yaxian Luo, Lianjie Peng, Jiatao Yan, Tao Qiu, Jingyu Zhang, Luying Qin, Zhichao Liu, Mouyuan Sun

“…Moreover, drug sensitivity analysis and molecular docking studies have indicated that simvastatin and pazopanib are potential inhibitors of OLR1. …”
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Exploration on the Interaction Ability of Antitumor Compound Bis-[2,6-difluoro-N-(hydroxyl-<κ>O)benzamidato-<κ>O]dibutylitin(IV) with Human Peroxisome Proliferator-Activated Recept... by Jiaqi Mai, Yunlan Li, Xiaozhi Qiao, Xiaoqing Ji, Qingshan Li

“…In this study, several methods were used to study the interaction between DBDF2,6T and hPPARγ protein, including fluorescence quenching, three-dimensional (3D) fluorescence, drug affinity responsive target stability (DARTS), ultrafiltration-LC, and molecular docking. According to the experimental results, the quenching process of the hPPARγ protein was induced by static quenching mode to form a nonradiative ground-state complex with DBDF2,6T spontaneously, mainly through the hydrophobic force. …”
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Substituted piperazine conjugated to quinoline-thiosemicarbazide as potent α-glucosidase inhibitors to target hyperglycemia by Mehran Ghasemi, Mohammad Mahdavi, Maryam Dehghan, Mohammadreza Eftekharian, Somayeh Mojtabavi, Mohammad Ali Faramarzi, Aida Iraji, Ahmed Al-Harrasi

“…Kinetic studies identified compound 7j as a competitive inhibitor, with a K i value of 32 µM. Molecular docking simulations demonstrated key interactions between compound 7j and the active site of α-glucosidase, while molecular dynamics simulations confirmed the stability of the enzyme-ligand complex, reflected in low RMSD and RMSF values.…”
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Studies of the Interaction between Isoimperatorin and Human Serum Albumin by Multispectroscopic Method: Identification of Possible Binding Site of the Compound Using Esterase Activ... by Samira Ranjbar, Yalda Shokoohinia, Sirous Ghobadi, Nooshin Bijari, Saeed Gholamzadeh, Nastaran Moradi, Mohammad Reza Ashrafi-Kooshk, Abbas Aghaei, Reza Khodarahmi

“…Finally, the binding details between isoimperatorin and HSA were further confirmed by molecular docking and esterase activity inhibition studies which revealed that drug was bound at subdomain IIA.…”
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Identification of Bioactive Compounds and Analysis of Inhibitory Potential of the Digestive Enzymes from Syzygium sp. Extracts by Tuanny Cavatão de Freitas, Ronaldo Junio de Oliveira, Ricardo José de Mendonça, Pamela Aparecida Candido, Luciana Lopes Silva Pereira, Karina Ferrazzoli Devienne, Ana Carolina da Silva, Chrystian Araújo Pereira

“…Maldi-Tof spectroscopy suggested the presence of luteolin in Syzygium sp. samples. Molecular docking predicted that luteolin binds at the α-amylase catalytic site in a similar manner as acarbose, the carbohydrate inhibitor from the enzyme crystallographic structure. …”
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