Study on the Interaction of Serum Albumin and Micromolecule Compounds by Rui Huang, Zhi-Ning Xia, Min Yi, Bo-Lin Liu

“…In addition, molecular docking simulation and binding force investigation also manifested the same as above.…”
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C3AR1 as a target for preeclampsia: from bioinformatics and network pharmacology to experimental validation by Yongfeng Hu, Shaoqiang Li, Yunhui Hong, Dongxian Peng

“…Expression validation was conducted through the Gene Expression Omnibus (GEO) database. Molecular docking predicted interactions between BPA, PFOS, and C3AR1. …”
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Mechanistic insights into gut microbe derived siderophores and PHD2 interactions with implications for HIF-1α stabilization by Jainabbi Irshad Ahmed Patel, Jagadeesha Poyya, Apeksha Padakannaya, Namrata Manjunath Kurdekar, Ajay Sathayanarayan Khandagale, Chandrashekhar Gajanan Joshi, Santosh R. Kanade, Kapaettu Satyamoorthy

“…We explore potential PHD2 inhibitors through in-silico approaches, specifically molecular docking, binding pose metadynamics, molecular dynamics simulations, and free energy calculations. …”
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In Silico and In Vitro Inhibitory Activity of Indonesian Herbal Compound Extracts against SARS-COV-2 Recombinant Papain-Like Protease by Fairuz Andini Fatiningtyas, Riswanto Napitupulu, Amarila Malik, Is Helianti

“…Skeels) against PL pro through molecular docking and in vitro assays. The molecular docking method utilized the target protein PLpro (PDB ID: 7CMD), with the native ligand obtained from compounds identified in these plant extracts. …”
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HMOX1 as a potential drug target for upper and lower airway diseases: insights from multi-omics analysis by Enhao Wang, Shazhou Li, Yang Li, Tao Zhou

“…Single-cell RNA sequencing (scRNA-seq) data were used to determine the cellular localization and intercellular interactions of candidate genes. Molecular docking was used to identify potential therapeutic agents. …”
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Next-generation sequencing and immuno-informatics for designing a multi-epitope vaccine against HSV-1-induced uveitis by He Cao, Zhi Cao, Yue Han, Jing Shan

“…In-silico immune simulations were performed to evaluate the vaccine’s potential to activate both innate and adaptive immune responses. Molecular docking simulations assessed the binding interactions between the multi-epitope vaccine and Toll-like receptor (TLR-9).ResultsThe selected epitopes demonstrated high conservancy, immunogenicity, and non-allergenicity. …”
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Antitumor Effect of Demethylzeylasteral (T-96) on Triple-Negative Breast Cancer via LSD1-Mediate Epigenetic Mechanisms by Zhengjie Shen, Yongjuan Gu, Ruiyang Jiang, Heya Qian, Siyuan Li, Lixian Xu, Wenzhe Gu, Yun Zuo

“…Knockdown of LSD1 by siRNA blocked the pharmacological activity of T-96. And the molecular docking predicted T-96 processed affinity toward LSD1 through hydrogen bonding. …”
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Bioinformatics and Deep Learning Approach to Discover Food-Derived Active Ingredients for Alzheimer’s Disease Therapy by Junyu Zhou, Chen Li, Yong Kwan Kim, Sunmin Park

“…This study aimed to identify natural compounds (NCs) with therapeutic potential in AD using an innovative bioinformatics-integrated deep neural analysis approach, combining computational predictions with molecular docking and in vitro experiments for comprehensive evaluation. …”
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Effect of cubebin against streptozotocin-induced diabetic nephropathy rats via inhibition TNF-α/NF-κB/TGF-β: in vivo and in silico study by Rahamat Unissa Syed, Sivakumar S. Moni, Weiam Hussein, Taghreed Mohammad Saad Alhaidan, Sondos Mohammed Y. Abumilha, Lama Khalid Alnahdi, Ling Shing Wong, Vetriselvan Subramaniyan, Vinoth Kumarasamy

“…Furthermore, molecular docking and simulation studies showed a binding affinity with negative binding energy with TNF-α (7jra, − 11.342 kcal/mol), TGF-β1 (3tzm, − 9.162 kcal/mol) and NF-κB (1svc, − 6.665 kcal/mol). …”
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Unveiling the Phytochemical Diversity and Bioactivity of <i>Astragalus melanophrurius</i>: A First Report Integrating Experimental and In Silico Approaches by Gulcan Gencer, Cengiz Sarikurkcu, Bektas Tepe

“…Antioxidant activities were assessed via DPPH, ABTS, and FRAP assays, while enzyme inhibitory activities were evaluated against α-amylase and tyrosinase. In silico molecular docking analyses were conducted to explore the interactions between major compounds and target enzymes. …”
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An in-vivo herb-drug interaction study of IME-9 and glimepiride in nicotinamide-STZ-induced diabetic rats by Archana K. Thikekar, Asha B. Thomas, Sohan S. Chitlange

“…PK and PD parameters were computed on both day 1 and 21 in vivo. In silico molecular docking investigations were conducted using Autodock Vina 1.2.3 to assess the binding affinity of the 46 primary phytoconstituents present in IME 9 with CYP2C9 enzymes. …”
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Nicotine’s impact on platelet function: insights into hemostasis mechanisms by Xiayu Wu, Xiayu Wu, Yongjun Liu, Changhao Zou, Changhao Zou, Fuqin He, Fuqin He, Fang Guo, Fang Guo, Sijia Liu, Sijia Liu, Yi Fan, Yi Fan, Xuedong Zhu, Xuedong Zhu, Qianyi Zhou, Qianyi Zhou, Dan Shu, Dan Shu

“…To explore the underlying mechanisms, molecular docking software was employed to identify the platelet membrane receptors PAR1 and PAR4, which exhibited the highest docking scores with nicotine. …”
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The effects of Fraxini cortex and Andrographis herba on Escherichia coli-induced diarrhea in chicken by Yunying Wang, Zhenwei Sheng, Huicong Li, Xuewen Tan, Yingqiu Liu, Weimin Zhang, Wuren Ma, Lin Ma, Yunpeng Fan

“…Mass spectrometry technology and network pharmacology were used to analyze the optimal TCM formula corroborated by molecular docking and qPCR for further explore mechanism exploration. …”
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Correlation and diagnostic significance of CD4 T cell subsets and NLRP3 inflammasome in ulcerative colitis: the role of the NLRP3/T-bet/GATA3 axis by Yingnan Hu, Jingyi Tang, Dian Yu, Shuo Su, Jintao Fang, Linying Xia, Wenjun Xu, Weihan Zhu, Ninping Song, Fengyong Wang, Dechang Diao, Wei Zhang

“…These molecular patterns, confirmed through correlation analysis and molecular docking, underscored strong correlations among NLRP3, T-bet, and GATA3, supporting the proposed NLRP3/T-bet/GATA3 axis. …”
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NGHIÊN CỨU KHẢ NĂNG ỨC CHẾ VI KHUẨN GÂY BỆNH VIÊM ĐƯỜNG HÔ HẤP VÀ VÒM HỌNG CỦA CÁC HOẠT CHẤT TÁCH CHIẾT TỪ CÂY KINH GIỚI (Elsholatzia cillata) BẰNG THỰC NGHIỆM VÀ MÔ PHỎNG... by Vĩnh Phú Nguyễn, Hoàng Bách Võ, Thị Phương Nga Hoàng, Quang Huy Trần, Đại Châu Nguyễn, Thị Ái Nhung Nguyễn, Tứ Quý Phan, Thị Thanh Hải Nguyễn

“…Mô phỏng docking phân tử khẳng định các hợp chất E12, E9, E5, E11, E8 ức chế tốt protein 5XU1 và các hợp chất E8, E11, E9, E10, E12 ức chế tốt protein 4XCH. …”
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Comportements et pratiques écologiques des étudiants : retours d’expérience dans une résidence étudiante « all-inclusive » en conteneurs by Alexis Alamel, Catalina Santana Bucio

“…On the other hand, there is a need to promptly respond to the needs and demands of student housing. The A’Docks hall of residence, built in 2010 from shipping containers, was particularly denounced in the media. …”
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Novel Xanthene-1,8-dione Derivatives Containing the Benzylic Ether Tail as Potent Cytotoxic Agents: Design, Synthesis, In Vitro, and In Silico Studies by Ahmad Ebadi, Aref Karimi, Asrin Bahmani, Zahra Najafi, Gholamabbas Chehardoli

“…Compound 9-(4-(benzyloxy)phenyl)-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione (4a) showed good cytotoxic effects (34.59 μM) in comparison to cis-platin. Docking results showed 4a could interact with DNA as intercalation. …”
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An integrative analysis reveals cancer risk associated with artificial sweeteners by Jumin Xie, Ying Zhu, Zixuan Yang, Zhang Yu, Mingzhi Yang, Qingzhi Wang

“…Core targets were identified from significant targets and genes involved in the ‘Pathways in cancer’ (map05200). Molecular docking and dynamics simulations were employed to verify interactions between AS and target proteins. …”
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Integrated serum metabolomics and network pharmacology reveal molecular mechanism of Qixue Huazheng formula on peritoneal fibrosis by Xiaohui Meng, Xiaohui Meng, Li Sheng, Yongqing You, Yongqing You, Huibo Dai, Manshu Yu, Funing Wang, Funing Wang, Ziren Zhou, Ziren Zhou, Yun Shan, Meixiao Sheng

“…Metabolite-target network and molecular docking analyses revealed that QXHZF can bind to estrogen receptor 1 (ESR1) and rapidly accelerated fibrosarcoma 1 (RAF1) through its components. …”
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Genetic variations and clinical significance in young-onset nasopharyngeal cancer: Analysis of EBV interaction with cellular receptor variants and viral glycoproteins by Sulistyo Emantoko Dwi Putra, Farizky Martriano Humardani, Hikmawan Wahyu Sulistomo, Yulanda Antonius, Jonathan Jonathan, Riyan Charlie Milyantono, Artika Uthary, Risma Ikawaty

“…Notably, the NRP1 p.Val179Ala variant caused structural changes leading to protein instability. Molecular docking suggested that this variant enhances interaction more than the wild-type. …”
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