Discovery of novel TACE inhibitors using graph convolutional network, molecular docking, molecular dynamics simulation, and Biological evaluation. by Muhammad Yasir, Jinyoung Park, Eun-Taek Han, Jin-Hee Han, Won Sun Park, Mubashir Hassan, Andrzej Kloczkowski, Wanjoo Chun

“…From these predictions, Vorinostat was identified as a potential TACE inhibitor. Moreover, molecular docking and molecular dynamics simulation were conducted to validate these findings, using BMS-561392 as a reference TACE inhibitor. …”
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Failure Mechanism and Stability Control of Surrounding Rock of Docking Roadway under Multiple Dynamic Pressures in Extrathick Coal Seam by Xiangye Wu, Shuai Wang, Chen Tian, Changxing Ji, Jingya Wang

“…Under the geological environment of No. 16 extrathick coal seam in the Laoshidan coal mine and taking the working face 031604 as the research background, the reasonable docking position selection of the withdrawal roadway and the docking roadway in the middle mining period and the surrounding rock stability control problems of the withdrawal roadway and the docking roadway during the final mining period were studied by using the methods of field theoretical analysis, numerical simulation, and field measurement. …”
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Investigating the mechanisms of ginkgetin-mediated reversal of cisplatin resistance in cervical cancer through network pharmacology and molecular docking approaches by Fei Wang, Yufang Bai, Liehong Wang

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Synthesis, DFT Analysis, and Evaluation of Antibacterial and Antioxidant Activities of Sulfathiazole Derivatives Combined with In Silico Molecular Docking and ADMET Predictions by Yoseph Samuel, Ankita Garg, Endale Mulugeta

“…The synthesized compounds were evaluated for their in silico molecular docking analysis using S. aureus gyrase (PDB ID: 2XCT) and human myeloperoxidase (PDB ID: 1DNU) and were found to have minimum binding energy ranging from −7.8 to −10.0 kcal/mol with 2XCT and −7.5 to −9.7 with 1DNU. …”
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Exploring the Anti-depression Mechanism of Polygonatum ordoratum Based on GEO Database Combined with Network Pharmacology and Molecular Docking Technology by Zhenxu JIANG, Chaoxing WANG, Yuliang WANG, Hong ZHAO, Yu SHEN, Shiqing SUN, Yongzhe MA, Mingming SONG, Yu ZHANG

“…GO and KEGG enrichment analyses were performed using the DAVID database. Molecular docking verification of the main active components and targets was performed using SYBYL-X 2.0 software. …”
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Exploring the multi-targeted mechanism of Saikosaponin A in prostate cancer treatment: a network pharmacology and molecular docking approach by Genbao Zhu, Genbao Zhu, Genbao Zhu, Zhiming Jiang, Niuping Zhu, Niuping Zhu, Donghui Wang, Donghui Wang, Tianpeng Guo, Tianpeng Guo, Yiqing Meng, Yiqing Meng, Yi Zhu, Yi Zhu, Kemeng Tan, Mengxue Hu, Heng Tang, Xuannian Wang, Xuannian Wang

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Exploring the inhibitory effect and mechanism of isorhamnetin therapy on oral squamous cell carcinoma based on network pharmacology and molecular docking by YU Fangfang, ZHOU Jingjing, YANG Jie, QU Huijuan, HUI Guangyan

Subjects: “…isorhamnetin|oral squamous cell carcinoma|pi3k/akt signaling pathway|src tyrosine kinase|estrogen receptor-1|network pharmacology|molecular docking|experimental verification <i>in vitro</i>…”
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Design, Synthesis, enzyme inhibitory activity and molecular docking studies of new 1,2,3-triazole linked nucleobases by Aditya Aggarwal, Chanchal Vashisth, Komal Bharti, Neera Raghav, Surender Kumar

“…Interestingly, four compounds, including 5d, 5h, 5k and 5m displayed excellent potent level of enzyme inhibitory activity at 10−7 M concentration. Further, molecular docking analysis revealed that some compounds shown significant binding interactions with target sites. …”
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Screening and Characterizing Tyrosinase Inhibitors from Salvia miltiorrhiza and Carthamus tinctorius by Spectrum-Effect Relationship Analysis and Molecular Docking by Ya-Li Wang, Guang Hu, Qian Zhang, Yu-Xiu Yang, Qiao-Qiao Li, Yuan-Jia Hu, Hua Chen, Feng-Qing Yang

“…Therefore, the developed methods (spectrum-effect relationship analysis and molecular docking) could be used to effectively screen TYR inhibitors in complex mixtures such as natural products.…”
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Exploring the antiviral potential of shikimic acid against Chikungunya virus through network pharmacology, molecular docking, and in vitro experiments by Jialiang Xin, Xingxing Song, Haohong Zheng, Wenjing Li, Yuyang Qin, Wei Wang, Wei Wang, He Zhang, Guangneng Peng

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In Vitro Antibacterial and Antioxidant Activities, Pharmacokinetics, and In Silico Molecular Docking Study of Phytochemicals from the Roots of Ziziphus spina-christi by Hadush Gebrehiwot, Urgessa Ensermu, Aman Dekebo, Milkyas Endale, Tariku Nefo Duke

“…Conversely, the in silico molecular docking studies were attained via a Biovia Discovery Studio Visualizer 2021 in combination with the AutoDock Vina software. …”
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Identification of musk compounds as inhibitors of the main SARS-CoV-2 protease by molecular docking and molecular dynamics studies by Belhassan Assia, Salgado Guillermo, Mendoza-Huizar Luis Humberto, Zaki Hanane, Chtita Samir, Lakhlifi Tahar, Bouachrine Mohammed, Gerli Candia Lorena, Cardona Wilson

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Retracted: Molecular Docking and Green Synthesis of Bioinorganic TiO2 Nanoparticles against E.coli and S.aureus by Bioinorganic Chemistry and Applications

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Nano-Azo Ligand and Its Superhydrophobic Complexes: Synthesis, Characterization, DFT, Contact Angle, Molecular Docking, and Antimicrobial Studies by Gehad G. Mohamed, Walaa H. Mahmoud, Ahmed M. Refaat

“…The binding between H2L and its Cd(II) complex with receptors of the crystal structure of S. aureus (PDB ID: 3Q8U), crystal structure of protein phosphatase (PPZ1) of Candida albicans (PDB ID: 5JPE), receptors of breast cancer mutant oxidoreductase (PDB ID: 3HB5), and crystal structure of Escherichia coli (PDB ID: 3T88) was predicted and given in detail using molecular docking.…”
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Identification of Suitable Natural Inhibitor against Influenza A (H1N1) Neuraminidase Protein by Molecular Docking by Maheswata Sahoo, Lingaraja Jena, Surya Narayan Rath, Satish Kumar

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Identification of egg protein-derived peptides as xanthine oxidase inhibitors: virtual hydrolysis, molecular docking, and in vitro activity evaluation by Zhipeng Yu, Yaxin Cao, Ruotong Kan, Huizhuo Ji, Wenzhu Zhao, Sijia Wu, Jingbo Liu, David Shiuan

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Structural design, accuracy analysis, and mechanical calibration of a small two-component docking mechanism for large loads in space by Jule Zhang, Junjie Li, Chong Zhao, Ke Wang, Congmin Lv

Subjects: “…Space docking mechanism…”
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Screening and evaluation of novel DPP-IV inhibitory peptides in goat milk based on molecular docking and molecular dynamics simulation by Kuo Dang, Jing Lan, Yanli Wang, Daodong Pan, Lihui Du, Shikun Suo, Yali Dang, Xinchang Gao

“…This study aimed to screen DPP-IV inhibitor peptides in goat milk after simulated digestion in vitro combined with molecular docking and dynamics simulations. By evaluating the docking energy and active sites, and by analyzing RMSD, RMSF, and Rg values, two novel peptides, GPFPLL and LPYPY, were successfully screened and identified. …”
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Identification of novel saltiness/saltiness enhancing peptides in egg proteins: Molecular docking, action mechanism and in vitro activity validation by Yaxin Cao, Linyuezhi Yan, Di Liu, Qian Zhang, Wenzhu Zhao, Lin Yuan, Yiding Yu, Zhipeng Yu

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NMR, Novel Pharmacological and In Silico Docking Studies of Oxyacanthine and Tetrandrine: Bisbenzylisoquinoline Alkaloids Isolated from Berberis glaucocarpa Roots by Muhammad Alamzeb, Muhammad Omer, Mamoon Ur-Rashid, Muslim Raza, Saqib Ali, Behramand Khan, Asad Ullah

“…The antiurease nature and possible mode of action for compounds 1 and 2 were verified and explained through their molecular docking studies against jack-bean urease enzyme. Half-maximum inhibitory concentration (IC50) was calculated for compounds 1 and 2. …”
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