Immune infiltration landscape and potential drug-targeted implications for hepatocellular carcinoma with ‘progression/hyper-progression’ recurrence by Jing-Xuan Xu, Yue-Xiang Su, Yuan-Yuan Chen, Yi-Yue Huang, Zu-Shun Chen, Yu-Chong Peng, Lu-Nan Qi

“…The potential efficacy of inhibiting CCNA2, VEGFA, CXCL8, PLK2, TIMP1, ITGB2, ALDOA, ANXA5 and CSK in ITM reversal was determined. Molecular docking demonstrated that the proteins of these genes could bind to HG or lenvatinib. …”
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The dual anti-inflammatory and anticoagulant effects of Jianpi Huashi Tongluo prescription on Rheumatoid Arthritis through inhibiting the activation of the PI3K/AKT signaling pathw... by Fanfan Wang, Fanfan Wang, Jian Liu

“…Additionally, network pharmacology and molecular docking results show that the main active components of XFC, namely, calycosin-7-O-beta-D-glucoside, calycosin, and formononetin, exhibit excellent docking with the core targets HIF1A, PTGS2, and MMP9. …”
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Animal experiments and network pharmacology to explore the anti-inflammatory mechanism of dapagliflozin in the treatment of polycystic ovary syndrome by Yong Liu, He Bai, Huilin Guan, Chunhua Wang, Xueqing Song, Zihao Yong, Xiaomeng Guo, Luxin Li, Zhen Zhang

“…Furthermore, network pharmacology identified 26 intersecting target genes relevant to inflammation in PCOS, with subsequent molecular docking simulations revealing strong binding affinities of dapagliflozin to key targets, including AKT1 and TP53.Conclusions These findings suggest that dapagliflozin exerts beneficial effects on PCOS by ameliorating ovarian dysfunction and reducing inflammation. …”
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Rhein Mitigates Lung Injury in Severe Acute Pancreatitis Through the Inhibition of MARK4-Mediated Microtubule Destabilization by Sun Z, Liu J, Ge P, Cao Y, Liu J, Wen H, Luo X, Pei B, Jin Z, Li H, Xun L, Luo Y, Yang Q, Chen H

“…Moreover, the regulatory effect of rhein on MARK4 was validated through molecular docking and rescue experiments.Results: Rhein intervention had potential therapeutic effects on acute lung injury triggered by SAP and pulmonary endothelial cell injury induced by LPS. …”
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The Anthelmintic Activity of <i>Nepeta racemosa</i> Lam. Against Gastrointestinal Nematodes of Sheep: Rosmarinic Acid Quantification and In Silico Tubulin-Binding Studies by Büşra Karpuz Ağören, Mahmut Sinan Erez, Esma Kozan, Aydın Dağyaran, Mevlüt Akdağ, Eduardo Sobarzo-Sánchez, Esra Küpeli Akkol

“…As tubulin plays an important role in the mechanism of anthelmintics, the major compound of the most active extract (NR-EtOAc) rosmarinic acid was docked onto the colchicine-binding site of the tubulin (5OV7) protein. …”
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Mediating Roles of PPARs in the Effects of Environmental Chemicals on Sex Steroids by Qiansheng Huang, Qionghua Chen

“…Their interactions with three types of PPARs are classified by various data from transcript profiles, PPRE reporter in cell line, in silico docking, and gene silencing. The review will contribute to the understanding of the roles of PPARs in the reproductive toxicology of environmental chemicals.…”
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False Blister Beetles, (Insecta: Coleoptera: Oedemeridae) by Ross H. Arnett, Jr.

“….), the "wharf borer," is common around wood pilings where its larvae bore into and weaken the wood of docks and adjacent buildings. This document is EENY-154 (originally published as DPI Entomology Circular 259), one of a series of Featured Creatures from the Entomology and Nematology Department, Florida Cooperative Extension Service, Institute of Food and Agricultural Sciences, University of Florida. …”
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False Blister Beetles, (Insecta: Coleoptera: Oedemeridae) by Ross H. Arnett, Jr.

“….), the "wharf borer," is common around wood pilings where its larvae bore into and weaken the wood of docks and adjacent buildings. This document is EENY-154 (originally published as DPI Entomology Circular 259), one of a series of Featured Creatures from the Entomology and Nematology Department, Florida Cooperative Extension Service, Institute of Food and Agricultural Sciences, University of Florida. …”
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Understanding and addressing the global impact: A systematic review and cross-sectional bibliometric analysis of Langya henipavirus and pre-existing severe henipaviruses by Jian-Di Li, Yu-Qing Liu, Rong-Quan He, Zhi-Guang Huang, Wan-Ying Huang, Hong Huang, Zhi-Hong Liu, Gang Chen

“…Current research focuses on “zoonosis,” “vaccine,” and “pathogenesis,” whereas future areas may include “molecular docking,” “immunoinformatics,” “climate change,” “antibodies,” “vaccines,” “glycoprotein,” and “ephrin-b2.” …”
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Gab Adapter Proteins as Therapeutic Targets for Hematologic Disease by Sheetal Verma, Tamisha Vaughan, Kevin D. Bunting

“…The Grb-2 associated binder (Gab) family of scaffolding/adaptor/docking proteins is a group of three molecules with significant roles in cytokine receptor signaling. …”
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Anti-inflammatory and antioxidant properties of Camellia sinensis L. extract as a potential therapeutic for atopic dermatitis through NF-κB pathway inhibition by Min Jung Kim, Ye Jin Yang, Ga-Yul Min, Ji Woong Heo, Jae Dong Son, Young Zoo You, Hun Hwan Kim, Gon Sup Kim, Hu-Jang Lee, Ju-Hye Yang, Kwang Il Park

“…Enzyme-Linked Immunosorbent Assay (ELISA), western blotting, and Immunofluorescence (IF) assays examined cytokines, pathways, and protein localization, respectively. Molecular docking assessed compound binding with inflammation-related proteins. …”
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Breaking the biofilm barrier: Juglone derivatives as dual-action inhibitors and anti-quorum sensing agents by Muhammad Abdullah Bhatti, Atif Ali Khan Khalil, Sayed Muhammad Ata Ullah Shah Bukhari, Faisal Hanif, Mi-Jeong Ahn, Sumra Wajid Abbasi, Nazir Ahmed Lone, Wen-Jun Li, Wasim Sajjad

“…Furthermore, all three ligand molecules were docked into the binding site of the S. aureus coagulase protein. …”
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Serum Pharmacochemistry and Network Pharmacology Reveal Active Compounds and Mechanisms of the Huaxian Formula in Alleviating Radiation-Induced Pulmonary Fibrosis by Gong C, Chen J, Zou P, Fang Z, Quan L, Wang J, Yin J, Lin B, Lang J, Chen M

“…Overlapping these compounds with 991 RIPF-related genes yielded 127 genes primarily associated with the PI3K-Akt signaling pathway, EGFR tyrosine kinase inhibitor resistance, and the MAPK signaling pathway. Molecular docking indicated that key compounds in HXF serum, 5,7,8-trimethoxyflavone, and hyperoside, exhibited strong affinity with key targets. …”
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Prediction of angiogenesis suppression by myricetin from Aeginetia indica via inhibiting VEGFR2 signaling pathway using computer-aided analysis by Marjanur Rahman Bhuiyan, Khondoker Shahin Ahmed, Md Sharif Reza, Hemayet Hossain, Syed Mumtahin Mannan Siam, Shahriar Nayan, Sarah Jafrin, Sadikur Rahman Shuvo, A.F.M.Shahid Ud Daula

“…All the compounds showed good binding energies with VEGFR2 in the molecular docking study, except catechin hydrate and rutin hydrate. …”
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Effects of high-pressure homogenization on phenolics profile, antioxidant activity, α-glucosidase inhibitory activity, and insulin resistance of peach juice during simulated gastro... by Yijin Peng, Shenke Bie, Shengbao Cai, Linyan Zhou, Chaofan Guo

“…Furthermore, glucose consumption in insulin-resistant HepG2 cells increased by 17.15 % - 30.00 %. Molecular docking analysis further revealed that key phenolic compounds, including phlorizin and quercetin, interacted effectively with IRS1/PI3K/AKT pathway proteins, contributing to the alleviation of insulin resistance. …”
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Discovery of New Ligand with Quinoline Scaffold as Potent Allosteric Inhibitor of HIV-1 and Its Copper Complexes as a Powerful Catalyst for the Synthesis of Chiral Benzimidazole De... by Sabikeh G. Azimi, Ghodsieh Bagherzade, Mohammad Reza Saberi, Zeinab Amiri Tehranizadeh

“…The potency of these compounds as anti-HIV-1 agents was investigated using molecular docking into integrase (IN) enzyme with code 1QS4 and the GROMACS software for molecular dynamics simulation. …”
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Design Synthesis and Biological Evaluation of Novel N-Nitro Acid Amide Derivatives as Lead Compounds of Herbicide by Xiaojuan Qi, Wenjie Tang, Shan Gao, Min Gao, Changshui Chen, Qingye Zhang

“…Meanwhile, the possible reasons for the lower activity of compounds were analyzed by molecular docking prediction.…”
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Advance in identified targets of berberine by Penghai Sun, Ziyuan Wang, Yinchao Ma, Yuan Liu, Yintong Xue, Yan Li, Xiang Gao, Yuedan Wang, Ming Chu, Ming Chu, Ming Chu, Ming Chu

“…Through target fishing, molecular docking, and surface plasmon resonance (SPR) analyses, combined with cellular and molecular experiments, we further identified 6 targets of berberine. …”
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Shikonin Inhibits Non-Small-Cell Lung Cancer H1299 Cell Growth through Survivin Signaling Pathway by Haini Wang, Junli Zuo

“…Moreover, shikonin fits well with survivin by molecular docking. Shikonin also inhibited the mRNA expression and protein level of survivin in H1299 cells. …”
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Structure Identification and Risk Assurance of Unknown Impurities in Pramipexole Oral Drug Formulation by Raymond R. Tjandrawinata, Antonius H. Cahyana, Ajeng O. Nugroho, Indra K. Adi, Joseph S. R. Talpaneni

“…Furthermore, observation of the binding affinity potential risk of these impurities to the pramipexole receptor has also been demonstrated through molecular docking and molecular dynamics simulation study. The binding energy result showed that pramipexole interaction with dopamine receptors D2 and D3 was higher than pramipexole mannose adduct and pramipexole ribose adduct.…”
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