Dipropyl phthalate induces craniofacial chondrogenic defects in zebrafish embryos by Qinyuan Shen, Weitao Hu, Fasheng Liu, Si Dong, Xinya Peng, Yihang Zhong, Chao Chen, Yuhua Zuo, Chenkai Ge, Weirong Li, Wenwen Zha, Zhijun Ye, Zigang Cao, Lan Liao

“…Transcriptome sequencing and molecular docking analyses revealed that DPRP down-regulated chondrocyte-related genes and induced activation of the FoxO signaling pathway, which in turn interfered with cell proliferation and apoptosis. …”
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Co-Existing Nanoplastics Further Exacerbates the Effects of Triclosan on the Physiological Functions of Human Serum Albumin by Yan Bao, Yaoyao Wang, Hongbin Liu, Jing Lan, Zhicai Li, Wansong Zong, Zongshan Zhao

“…The experimental results show that TCS significantly inhibits HSA esterase activity, with exacerbating inhibition in the presence of PSNPs, which is attributed to the alteration of HSA conformation and microenvironment of the amino acid residues induced by PSNPs. Molecular docking and site marker competitive studies indicate that TCS predominantly binds to site I of subdomain Sudlow II and the presence of PSNPs does not affect the binding sites. …”
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Antiemetic activity of Sesamol possibly through serotonergic and dopaminergic receptor interaction pathways: In vivo and in silico studies by Touhidul Islam Tanim, Ayman M. Al-Qaaneh, Raihan Chowdhury, Md. Shimul Bhuia, Tabassum Islam, Md Showkoth Akbor, Md. Tahajul Islam, Md. Mohasin Miah, Ali Raza Ishaq, Mostafa A. Abdel-Maksoud, Mohamed A. El-Tayeb, Mohamed El-Shazly, Muhammad Torequl Islam, Heba A.S. El-Nashar

“…This study aimed to evaluate the antiemetic activity of SEL, supported by in vivo and in silico studies. Further, molecular docking was carried out to understand the molecular interaction between selected ligands and different receptors liable for mediating emesis. …”
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Entre Rhône et Rhin : les ports fluvio-lacustres de la Suisse romaine by Romain Guichon

“…BC and the 4th c. AD (wooden banks, docks, piers, warehouses, etc.) synthesize many of the characteristics identified at the regional scale. …”
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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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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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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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Potential of cumin essential oil as inhibitor of deamination during ensiling process: A meta-analysis and in-silico approach by Susanto Irwan, Mahendra Fachrur R., Rahmadani Mardiah, Ridwan Roni, Jayanegara Anuraga

“…This study intends to conduct virtual screening through molecular docking simulations of compounds derived from cumin essential oil as deamination inhibitors in silico, alongside a meta-analysis to validate their efficacy on fermentative products during ensiling. …”
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