QSAR modeling of benzoquinone derivatives as 5-lipoxygenase inhibitors by T.K. Shameera Ahamed, Vijisha K. Rajan, K. Muraleedharan

“…Keywords: 5-lipoxygenase, Benzoquinone, 2D-QSAR, 3D-QSAR, Molecular docking…”
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Enhancing Crossdocking for a Green Supply Chain Based on IoT and AI by Raziq Ayoub, El Khaili Mohamed, Zamma Abdellah

“…This study explores the convergence of cross-docking methodologies with advanced technologies such as IoT and AI to enhance the sustainability of supply chains. …”
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Synthesis, Antibacterial, Antioxidant, and Molecular Modeling Studies of Novel [2,3′-Biquinoline]-4-Carboxylic Acid and Quinoline-3-Carbaldehyde Analogs by Zeleke Digafie, Yadessa Melaku, Zerihun Belay, Rajalakshmanan Eswaramoorthy

“…Thus, compounds 4, 9, and 10 showed the best antibacterial activities in both in vitro and molecular docking analyses among the synthetic compounds. The results of in silico molecular docking evaluation of the synthetic compounds against E. coli DNA gyrase B were in good agreement with the in vitro antibacterial analysis. …”
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Active ingredients and mechanisms of peony seed blended oil in diabetes treatment using Kunming mice: Insights from GC–MS, network pharmacology, and experimental verification by Yuning Gu, Fengliang Zhong, Tiantian Sun, Zirui Chang

“…This study aimed to evaluate the combined hypoglycemic potential of these oils through in vitro and in vivo experiments, supported by network pharmacology and molecular docking analyses to explore the underlying mechanisms. …”
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Inhibitory effect of procyanidin B2 and tannin acid on cholesterol esterase and their synergistic effect with orlistat by Xiangxin Li, Yijing Pu, Haitao Jiang, Wenxiao Jiao, Wenjun Peng, Wenli Tian, Weibo Jiang, Xiaoming Fang

“…The interaction mechanisms were investigated by enzymatic kinetics, multi-spectroscopy methods, thermodynamics analysis, molecular docking, and dynamic simulations. PC and TA could bind with CEase and inhibit the activity of enzyme in a mixed-competitive manner and non-competitive manner, which was verified by molecular docking simulations and dynamics simulations. …”
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Safety and feasibility evaluation of a novel robotic surgical system in gynecological surgery application by Yuanbo Tao, Jun Wang, ShiChao Han, Jing Na, Ya Li

“…The cumulative summation (CUSUM) method is employed to analyze the learning curve associated with the docking technology of the novel robotic surgical system. …”
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System Pharmacological Approach to Investigate and Validate Multitargeted and Therapeutic Effect of Furocoumarins of Apium graveolens L. for Treatment of Kidney Disease by null Yasheshwar, null Gaurav, Rustam Ekkbal, Prem Gupta, Rajendra Gyawali

“…In silico docking analysis showed anglicine, imperatorin, and sphondin exhibited strong interaction with CASP-3 and SOD with binding energy −6.5, −7.2, −6.5 and −6.8, −6.2 −5.7 kcal/mol, respectively. …”
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Explore the Mechanism of Astragalus mongholicus Bunge against Nonalcoholic Fatty Liver Disease Based on Network Pharmacology and Experimental Verification by Lili Fu, Zhongming Wu, Yanjun Chu, Wenbin Chen, Ling Gao, Shumin Mu, Jiajun Zhao

“…The component targets were visualized using Cytoscape software. Finally, molecular docking and experiments were used to verify the results of network pharmacological prediction. …”
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Pose Determination for Malfunctioned Satellites Based on Depth Information by Feng Yu, Yi Zhao, Yanhua Zhang

“…Because the method only utilizes the local features without observing the whole satellite, it is suitable for the final phase of rendezvous and docking. The algorithm is validated by a series of mathematical simulations.…”
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Capture-SELEX: Selection of DNA Aptamers for Aminoglycoside Antibiotics by Regina Stoltenburg, Nadia Nikolaus, Beate Strehlitz

“…The oligonucleotides of these binding complexes were amplified, purified, and immobilized via the docking sequence to the magnetic beads as the starting point of the following selection round. …”
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Unveiling molecular insights: in silico exploration of TLR4 antagonist for management of dry eye syndrome by Kothandan Sudhakar, Neeru Dugar, Srikanth Jupudi, Ravichandran Ashwin, Kuppusamy Gowthamarajan

“…In this study, we aimed to identify potential compounds to treat of dry eye syndrome by exploring in silico methods.Methods In this research, molecular docking and dynamics simulation tests were used to examine the effects of selected compounds on TLR4 receptor. …”
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A Quantitative Structure-Activity Relationship and Molecular Modeling Study on a Series of Heteroaryl- and Heterocyclyl-Substituted Imidazo[1,2-a]Pyridine Derivatives Acting as Aci... by Neeraj Agarwal, Anubha Bajpai, Satya P. Gupta

“…A quantitative structure-activity relationship (QSAR) and molecular docking study has been performed on a series of heteroaryl- and heterocyclyl-substituted imidazo[1,2-a]pyridine derivatives acting as acid pump antagonists in order to have a better understanding of the mechanism of H+/K+-ATPase inhibition. …”
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Neuroprotective effects of gastrodin in both in vivo and in vitro models of Parkinson's disease: Mechanisms from the perspective of oxidative stress, ferroptosis, and cellular sene... by Shanshan Li, Meng Wang, Buyun Jia, Baikun Li, Hui Cheng, Shasha Tian, Qinglin Li

“…The results of molecular docking and immunofluorescence showed that p53 may be an important target of GAS. …”
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Purin-6-One Derivatives as Phosphodiesterase-2 Inhibitors by Wei Yuan, Xin-Yun Zhao, Xi Chen, Chang-Guo Zhan

“…Compounds 2j, 2p, and 2q were further selected for molecular docking study. The docking results suggested that these ligands bind with hydrophobic pockets of the catalytic active site of PDE2, where a Tyr655 residue was found to be important in binding with compound 2p, the most potent inhibitor identified in this study. …”
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Network pharmacology and molecular analysis of mechanisms underlying the therapeutic effects of Rhubarb in treating atherosclerosis and abdominal aortic aneurysm by Huilin Xu, Jun Huang, Youjie Zeng, Xia Wang, Huilin Lian, Siyi Zhang, Ren Guo

“…GO and KEGG pathway enrichment analysis was performed using DAVID. Molecular docking is used to assess the potential target-active compound interactions. …”
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Novel Computational Methodologies for Structural Modeling of Spacious Ligand Binding Sites of G-Protein-Coupled Receptors: Development and Application to Human Leukotriene B4 Recep... by Yoko Ishino, Takanori Harada

“…Our study demonstrated that the proposed method was able to derive the appropriate 3D structure of the active-state GPCR which docks with its agonists.…”
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A Network-Based Approach to Explore the Mechanism and Bioactive Compounds of Erzhi Pill against Metabolic Dysfunction-Associated Fatty Liver Disease by Shaojie Huang, Fei Mu, Fei Li, Wenjun Wang, Haixia Chen, Lu Lei, Yang Ma, Yi Ding, Jingwen Wang

“…This was carried out through target prediction, protein-protein interaction (PPI) network construction, gene ontology, KEGG pathway enrichment, and molecular docking. According to the topological parameters of the PPI network, compound-target-pathway network, 9 targets, and 11 bioactive compounds were identified as core targets and bioactive compounds for molecular docking. …”
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Integrated bioinformatics analysis to explore potential therapeutic targets and drugs for small cell carcinoma of the esophagus by Maofei Zhu, Maofei Zhu, Yueming Chu, Yueming Chu, Qiang Yuan, Qiang Yuan, Junfeng Li, Silin Chen, Lin Li, Lin Li, Lin Li

“…Furthermore, a total of 38 drugs were searched and filtered in DGIdb and ConnectivityMAP, in the molecular docking results of drugs with hub genes, the docking score of AURKA, CDK1, and EZH2 with multiple drugs were low (<6). …”
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Peptide P2 targeting Vibrio parahaemolyticus PirB toxins blocks the cytotoxic effects to shrimp Litopenaeus vannamei by Xin Zhang, Ting Chen, Chunhua Ren, Yanhong Wang, Xiao Jiang, Jiasheng Huang, Bo Ma, Boxiang Zhu, Jiayue Yin, Chaoqun Hu, Peng Luo

“…In conclusion, both the injection of P2 and inference of Lv-APN1 can rescue the mortality of shrimp under VpAHPND challenge, and docking analysis revealed P2 is likely to bind to rPirB, blocking its binding to Lv-APN1 and reducing VpAHPND infection.…”
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Synthesis, characterization, and in silico studies of substituted 2,3-dihydro-1,3,4-thiadiazole derivatives by Yasser H. Zaki, Sobhi M. Gomha, Basant Farag, Magdi E.A. Zaki, Ahmed M. Hussein

“…This correlation validates the theoretical calculations and further elucidates the stability and reactivity of the unsymmetrical azines. Molecular docking studies further revealed that compounds 5h and 5e achieved the highest docking scores, suggesting potential therapeutic applications. …”
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