Microencapsulation, Physicochemical Characterization, and Antioxidant, Antibacterial, and Antiplasmodial Activities of Holothuria atra Microcapsule by Prawesty Diah Utami, Herin Setianingsih, Dewi Ratih Tirto Sari

“…Antiplasmodial bioactivity was assessed through in silico molecular docking. The CHI60 and CHI120 microcapsules exhibited a smaller size and an irregular spherical shape, while the same FTIR profile was observed in CHI90 and CHI120. …”
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Development Of Ship Archive Information System In XYZ Company With Scrum Methodology by Vika Insanittaqwa, M. Ihsan Alfani Putera, M. Fathurrahman Shidiq

“…XYZ Company, a shipping agency in Balikpapan, handles the management of documents related to ships docking or sailing from the port. Currently, the document management process relies on manual, paper-based procedures, lacking a digital system to integrate all administrative processes. …”
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Predicting the polyspecificity of aminoacyl-tRNA synthetase for non-canonical amino acids using molecular dynamics simulation and MM/PBSA. by Dongheon Lee, Jong-Il Choi

“…We constructed a mutant aaRS structure specific for AzF through homology modelling and conducted docking studies with tyrosine and five ncAAs, followed by molecular dynamics simulations. …”
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Exploring effector protein dynamics and natural fungicidal potential in rice blast pathogen Magnaporthe oryzae. by Jannatul Ferdousy, Tanjin Barketullah Robin, Mst Sanjida Nasrin, Istiak Ahmed, Tawsif Hossain, Md Mehedi Hasan, Mehrab Hassan Soaeb, Md Ahsanul Tamim, Nusrat Jahan Yeasmin, Ummay Habiba, Nadim Ahmed, Nurul Amin Rani, Md Shishir Bhuyian, Suvarna N Vakare, Abu Tayab Moin, Rajesh B Patil, Mohammad Shahadat Hossain

“…In this study, we investigated 35 plant-derived metabolites known for their antifungal properties as potential fungicides against M. oryzae. Using molecular docking, we identified Hecogenin and Cucurbitacin E as strong binders to MAX40 and APIKL2A proteins, which are essential for the fungus's immune evasion and pathogenicity. …”
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Path Formation Time in the Noise-Limited Fractionated Spacecraft Network with FDMA by Tingting Yan, Shengbo Hu, Jinrong Mo

“…Next, we study the relationship between first docking time and spatial initial distribution and the relationship between first separating time and spatial initial distribution. …”
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Synthesis and In Vitro AMPK Activation of Cycloalkyl/Alkarylbiguanides with Robust In Vivo Antihyperglycemic Action by Erika Gutierrez-Lara, Carlos Martínez-Conde, Edgar Rosales-Ortega, Juan José Ramírez-Espinosa, Julio C. Rivera-Leyva, David Centurión, Karla Carvajal, Daniel Ortega-Cuellar, Samuel Estrada-Soto, Gabriel Navarrete-Vázquez

“…The results indicated that compounds 4, 5, and 6 showed similar or even better effect compared to metformin. Docking analysis was performed with regulatory subunit γ of AMPK, showing several interactions with nucleotide binding pocket. …”
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Innovative Bike-Sharing in China: Solving Faulty Bike-Sharing Recycling Problem by Shan Chang, Rui Song, Shiwei He, Guo Qiu

“…In China, based on the mobile Internet technology and global positioning system (GPS), innovative bike-sharing is different from traditional bike-sharing system with docking station, for its flexibility and convenience. …”
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Structure-function analysis of carrier protein-dependent 2-sulfamoylacetyl transferase in the biosynthesis of altemicidin by Yuhao Zhu, Takahiro Mori, Masayuki Karasawa, Kohei Shirai, Wenjiao Cheng, Tohru Terada, Takayoshi Awakawa, Ikuro Abe

“…The crystal structure of SbzI in complex with the CP SbzG, along with cross-linking and isothermal titration calorimetry analyses of their variants, revealed the structural basis for CP recognition by the GNAT SbzI. Furthermore, docking simulation, molecular dynamics simulation, and mutagenesis studies indicated the intimate structural details of the unique reaction mechanism of SbzI, which does not utilize a general base residue in contrast to other typical GNATs. …”
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Enhancing photocatalytic hydrogen peroxide generation by tuning hydrazone linkage density in covalent organic frameworks by Avanti Chakraborty, Akhtar Alam, Uttam Pal, Archisman Sinha, Subhadip Das, Tanusri Saha-Dasgupta, Pradip Pachfule

“…COFs with high-density hydrazone linkages, providing optimal docking sites for water and oxygen, enhance H2O2 generation activity (1588 μmol g−1 h−1 from pure water in the air), leading to highly efficient solar-to-chemical energy conversion.…”
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The potential of Dayak tribal herbal leaves as an anti-breast cancer agent: In silico approach by Kellik Setiawan Volta, Affan Ali Murtadlo Ahmad, Nur Muhammad Ansori Arif, Dhea Kharisma Viol, Dayu Rahma Turista Dora

“…Through in silico approaches, the study investigates the cytotoxic effects and binding affinities of key compounds, such as Scopoletin, Quercetin, and Eleutherol, with breast cancer-related proteins. Molecular docking analysis demonstrated that Quercetin and Eleutherol exhibit high binding affinities (−9 and −8 kcal/mol, respectively) with target proteins, indicating significant potential for inhibiting cancer cell proliferation by targeting proteins like EGFR, JNK, and NUDT5. …”
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Ezetimibe Anticancer Activity via the p53/Mdm2 Pathway by Charmy Twala, Sibusiso Malindisa, Chamone Munnik, Selisha Sooklal, Monde Ntwasa

“…Methods and Results: Our in silico studies indicate that Ezetimibe binds to the Tp53 binding domain in Mdm2, forming a more thermodynamically stable complex than nutlin3a. Furthermore, a docking study of the newly developed inhibitors—RG7388 and RG7112—was conducted. …”
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Orphan G protein-coupled receptor GPRC5B controls macrophage function by facilitating prostaglandin E receptor 2 signaling by Jeonghyeon Kwon, Haruya Kawase, Kenny Mattonet, Stefan Guenther, Lisa Hahnefeld, Jamal Shamsara, Jan Heering, Michael Kurz, Sina Kirchhofer, Cornelius Krasel, Michaela Ulrich, Margherita Persechino, Sripriya Murthy, Cesare Orlandi, Christian D. Sadik, Gerd Geisslinger, Moritz Bünemann, Peter Kolb, Stefan Offermanns, Nina Wettschureck

“…Using in silico modelling and docking, we identify residues potentially mediating GPRC5B/EP2 dimerization and show that their mutation results in loss of GPRC5B-mediated facilitation of EP2 signaling. …”
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BENCHMARKING PERFORMANCE MEASUREMENT SYSTEMS IN BOTSWANA’S CONSTRUCTION SECTOR by Mogale SABONE, Richard ADDO-TENKORANG

“…Furthermore, the industry has been docked with many projects that are not delivered on time, go over budget, sub-standard quality or are just abandoned. …”
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Targeted screening of an anti-inflammatory polypeptide from Rhopilema esculentum Kishinouye cnidoblasts and elucidation of its mechanism in alleviating ulcerative colitis based on... by Ziyan Wang, Qiuyue Shi, Ying Feng, Jiaojiao Han, Chenyang Lu, Jun Zhou, Zhonghua Wang, Xiurong Su

“…Specif ically, the polypeptide composition of R. esculentum cnidoblasts was determined by matrix-assisted laser desorption ionization time-of-flight mass spectrometry (MALDI-TOF/TOF-MS). Molecular docking showed that the dominant peptide PKKVV could bind better with tumor necrosis factor-α (TNF-α) than the original ligand. …”
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New Benzoxazole Derivatives as Antiprotozoal Agents: In Silico Studies, Synthesis, and Biological Evaluation by Mohamed A. Abdelgawad, Mohammad M. Al-Sanea, Mohamed A. Zaki, Enas I. A. Mohamed, Shabana I. Khan, Babu L. Tekwani, Amar G Chittiboyina, Ikhlas A Khan, Tarfah Al-Warhi, Nada Aljaeed, Ohoud J. Alotaibi, Abdulsalam A. M. Alkhaldi, Heba A. H. Elshemy

“…Moreover, chloroacetyl functionalization of benzoxazolyl aniline serves as a good early goal for constructing and synthesizing new antimicrobial and antiprotozoal agents. The molecular docking study rationalizes the relative inhibitory activity of compound 5a as an antimalarial agent with the deregulation of PfPNP activity which has emerged as a major mechanism of these targets.…”
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Machine Learning-Assisted Drug Repurposing Framework for Discovery of Aurora Kinase B Inhibitors by George Nicolae Daniel Ion, George Mihai Nitulescu, Dragos Paul Mihai

“…<b>Methods:</b> This study introduces a machine learning-assisted drug repurposing framework integrating quantitative structure-activity relationship (QSAR) modeling, molecular fingerprints-based classification, molecular docking, and molecular dynamics (MD) simulations. …”
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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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