Impact of Paracoccus sp. EGY7 carotenoids on triple-negative breast cancer cells: invitro study by Karim Abdelazim, Ahmed Hussein, Sherine N. Khattab, Shaymaa Essam El Feky, Nehad Noby

“…Cytotoxicity, migration tests and the expression of BAX and BCL-2 at the gene and protein levels were carried out to evaluate the therapeutic efficiency of the produced carotenoids. Molecular docking analysis estimated the binding affinity between zeaxanthin and BCL-2 protein. …”
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Interaction of α-Cembrenediol with Human Serum Albumin Based on Spectroscopic and Computational Analyses by Xian-Kun Su, Zhen-Chun Sun, Chang-You Zhao, Hui Yang, Tian-Ming Zhao, Chao Ma, Guo-Fei Zhu

“…To this end, we utilized various methods including UV absorption spectroscopy, steady-state fluorescence analysis, circular dichroism measurements, molecular docking studies, and molecular dynamics simulations. …”
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Immunoinformatics Approach to Design a Chimeric CD70-Peptide Vaccine against Renal Cell Carcinoma by Haideh Namdari, Farhad Rezaei, Fatemeh Heidarnejad, Mohammad Yaghoubzad-Maleki, Maryam Karamigolbaghi

“…Furthermore, refined 3D constructs were subjected to a range of analyses, encompassing structural B-cell epitope prediction and molecular docking. The chosen vaccine construct underwent diverse assessments such as molecular dynamics simulation, immune response simulation, and in silico cloning. …”
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Screening of Active Components and Key Targets of Radix Codonopsis in the Treatment of Gastric Cancer by Lijun Tang, Jinhui Chen, Jin Yin, Mingli Fang

“…In this study, the main active components and pharmacological mechanism of Radix Codonopsis in the treatment of gastric cancer were preliminarily explored based on network pharmacology and molecular docking. We obtained bioactive compounds and targets from Radix Codonopsis from the Chinese Medicine System Pharmacology Database (TCMSP) and constructed the active ingredient-target network of Codonopsis pilosula. …”
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Computation Simulation Research of Bushen Zhuangjin Decoction on Multi-target Effects in Delaying Cataplasia of Articular Cartilage by Chunsong ZHENG, Xiaojie XU, Suixin HUANG, Hongzhi YE

“…The interaction between targets and compounds in BSZJD was studied by molecular docking. BSZJD compound-target network of delaying cataplasia of articular cartilage was constructed. …”
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Mechanism of Radix Bupleuri and Hedysarum Multijugum Maxim drug pairs on liver fibrosis based on network pharmacology, bioinformatics and molecular dynamics simulation. by Lefei Yu, Pan Yu, Yongchang Cao, Weiya Cao

“…This study aims to explore the mechanism of RB-HMM drug pairs in treating liver fibrosis by using network pharmacology, bioinformatics, molecular docking, molecular dynamics simulation technology and in vitro experiments. …”
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Andrographolide-encapsulated nanoliposomes with gum Arabic surface modification inhibits cervical cancer growth: In vitro and in silico approaches by Rahmalillah Khairiah, Dwi Hudiyanti, Parsaoran Siahaan, Fadzilah Adibah Abdul Majid, Enny Fachriyah, Nor Hafizah Zakaria

“…Strong contact was shown by the docking score and binding energy of AND binding to the HPV 18B E6 receptor, which were determined by molecular docking and dynamic simulations to be −6.72 kcal/mol and − 90.002 kJ/mol, respectively. …”
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In vitro and in silico insights into antimicrobial and anticancer activities of novel imidazo[2,1-b][1,3,4]thiadiazoles by Deepika Dwarakanath, Yogeesha N. Nayak, Ananda Kulal, Samyak Pandey, K Sreedhara Ranganath Pai, Santosh L. Gaonkar

“…The highest anticancer activity was shown by the derivative 3c with an IC50 value of 35.81 μM. Molecular docking was studied to determine the docking poses and binding interaction of the derivatives with the protein bearing PDB: 5BNS and 3ZNR; ADME properties of the derivatives are also inferred which gives insights into the bioavailability. …”
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The Phenolic Content of Pistacia lentiscus Leaf Extract and Its Antioxidant and Antidiabetic Properties by Hamza Bouakline, Saliha Bouknana, Mohammed Merzouki, Imane Ziani, Allal Challioui, Mohamed Bnouham, Abdesselam Tahani, Ali EL Bachiri

“…In order to explain the antidiabetic activity, molecular docking has been performed on the main constituents of the leaf extract. …”
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Biomarker discovery and phytochemical interventions in Alzheimer's disease: A path to therapeutic advances by Mithila Debnath, Mahir Azmal, Rashid Taqui, Moshiul Alam Mishu, Ajit Ghosh

“…Quercetin and Berberine have shown significant binding affinities to these biomarkers according to molecular docking studies, indicating their potential as effective treatment agents. …”
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Insights into the binding selectivity of harzianoic acids A and B to tetraspanin CD81 by Gérard Vergoten, Christian Bailly

“…The docking study paves the way to the design of small molecules targeting CD81. …”
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In vitro and In silico investigation deciphering novel antifungal activity of endophyte Bacillus velezensis CBMB205 against Fusarium oxysporum by Vibha R, Daniela Loaiza Granada, Sinosh Skariyachan, Ujwal P, Sandesh k

“…Two major metabolites such as β-amyrin and dihydroxy octadecenoic acid (DA) were confirmed by LC-MS analysis. Molecular docking studies suggested that these metabolites showed potential binding with chitin synthase 1 and fungal 1,3-glucan synthase of pathogenic fungi. …”
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The non-nutritive sweetener rebaudioside a enhances phage infectivity by Luigi Marongiu, Ewa Brzozowska, Jan Brykała, Markus Burkard, Herbert Schmidt, Bożena Szermer-Olearnik, Sascha Venturelli

“…Docking analysis indicated that NNS can bind to both fiber and baseplate proteins. …”
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Heteronemin Suppresses Lymphangiogenesis Through ARF-1 and MMP-9/VE-Cadherin/Vimentin by Hsien-Lin Chen, Yu-Chieh Su, Huang-Chi Chen, Jui-Hsin Su, Chang-Yi Wu, Shih-Wei Wang, In-Pin Lin, Chung-Yi Chen, Chien-Hsing Lee

“…Human lymphatic endothelial cells (LECs) were utilized to evaluate the anti-lymphangiogenic effect of SP-1 in vitro. Molecular docking, western blotting, flow-cytometry, MTT and ELISA were performed to investigate the mechanism of action. …”
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Membrane-bound model of the ternary complex between factor VIIa/tissue factor and factor X by Melanie P. Muller, Alex Mortenson, Josepha C. Sedzro, Po-Chao Wen, James H. Morrissey, Emad Tajkhorshid

“…Rigid-body docking generated 1 000 000 protein-only structures that predict the binding of key EC domains. …”
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Innovative epitopes in Staphylococcal Protein-A an immuno-informatics approach to combat MDR-MRSA infections by Pengjun Zhou, Pengjun Zhou, Xing Shi, Jinquan Xia, Yifei Wang, Shaowei Dong

“…Predicted epitopes underwent docking studies with HLA molecules to evaluate binding properties. …”
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In silico design of a multi-epitope vaccine against Mycobacterium avium subspecies paratuberculosis by Weiqi Guo, Weiqi Guo, Xinyu Wang, Jiangang Hu, Beibei Zhang, Luru Zhao, Luru Zhao, Guangdong Zhang, Jingjing Qi, Zuzhang Wei, Yanqing Bao, Mingxing Tian, Shaohui Wang

“…The designed vaccine was evaluated through molecular dynamics simulations, molecular docking, and immunological simulations. The results revealed the identification of five promising cross-protective antigens. …”
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p97 Inhibitors Possessing Antiviral Activity Against SARS-CoV-2 and Low Cytotoxicity by Rui Ding, Tiffany C. Edwards, Prithwish Goswami, Daniel J. Wilson, Christine D. Dreis, Yihong Ye, Robert J. Geraghty, Liqiang Chen

“…These compounds were tested for inhibition of p97, cytotoxicity, and antiviral activity against SARS-CoV-2. Molecular docking was also performed on selected inhibitors to shed light on their binding modes. …”
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DET induces apoptosis and suppresses tumor invasion in glioma cells via PI3K/AKT pathway by Rui Zhao, Mengran Wang, Zeyu Wu, Panpan Zhao, Huiling Dong, Yue Su, Chenghui Zhao, Min Qi, Shizhang Ling, Shizhang Ling, Xiaochun Jiang, Xiaochun Jiang

“…A protein-protein interaction (PPI) network was constructed using Cytoscape and STRING, and target binding was evaluated through molecular docking. Enrichment analysis was conducted using Metascape. …”
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Research of the Key Technology of a New Type Transmission On- line Test Bench by Huang Kang, Zhang Hang, Xiong Yangshou, Liu Peng

“…To counter these problems,focusing on the test bench structure optimization,noise control,the choice of the clutch,automation implementation and spindle box docking precision are studied. A new type of transmission on- line test- bench with small volume,high degree of automation,stable operation is developed. …”
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