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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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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Zn(II) and Fe(II) complexes of  2,4-dinitro-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene] amino] aniline: synthesis, characterization and In Silico SARS-CoV-2 inhibition studies by K. O. Eberendu, J. I. Iheanyichukwu, O. M. Mac-kalunta, C. I. Nwankwo, I. E. Otuokere, J. C. Nnaji

“…From the fact noted, we can now confirm that Zn(II) and Fe(II) can coordinate DNEAA to form complexes of high stability. The molecular docking study showed binding energies to be above -9.6 Kcal/mol. …”
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Computational Perspectives into Plasmepsins Structure—Function Relationship: Implications to Inhibitors Design by Alejandro Gil L., Pedro A. Valiente, Pedro G. Pascutti, Tirso Pons

“…The high structural flexibility of plasmepsins, revealed by their X-ray structures and molecular dynamics simulations, made even more complicated the prediction of putative binding modes, and therefore, the use of common computational tools, like docking and free-energy calculations. In this review, we revised the computational strategies utilized so far, for the structure-function relationship studies concerning the plasmepsin family, with special focus on the recent advances in the improvement of the linear interaction estimation (LIE) method, which is one of the most successful methodologies in the evaluation of plasmepsin-inhibitor binding affinity.…”
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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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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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Syzygium cumini fresh juice ameliorated memory impairment in a scopolamine-induced amnesic mouse model through active avoidance paradigm by Nosheen Malik, Hammad Murtaza, Waseem Ashraf, Muhammad Fawad Rasool, Farhan Siddique, Maryam Bashir, Tanveer Ahmad, Faleh Alqahtani, Imran Imran

“…Chemical characterization by UHPLC-MS and molecular docking were performed for the identification of phytoconstituents and their action on possible targets. …”
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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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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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Experimental Results of Electron Method for Remote Spacecraft Charge Sensing by M. T. Bengtson, K. T. Wilson, H. Schaub

“…Abstract Remote charge sensing is a technique that can provide valuable insight into spacecraft‐environment interactions, as well as enable missions that leverage electrostatic interactions between multiple spacecraft or involve docking maneuvers in harsh charging environments. …”
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PNMA1 is a novel immune modulator and therapeutic target in hepatocellular carcinoma linked to bile acid metabolism by Hongyu Chu, Yuezhan Shan, Chengwei Jiang, Yumin Zhong, Zijing Liu, Xuedong Fang, Zhaoying Yang

“…Notably, PNMA1 has emerged as a promising therapeutic target for tyrosine kinase inhibitors, as confirmed by reduced IC50 values and molecular docking. Experimental knockdown of PNMA1 hindered HepG2 cell proliferation and migration. …”
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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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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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In silico analysis of the effect of HCV genotype-specific polymorphisms in Core, NS3, NS5A, and NS5B proteins on T-cell epitope processing and presentation by Samina Baig, Samina Baig, Assel Berikkara, Ramsha Khalid, Syed A. Subhan, Tanveer Abbas, Syed Hani Abidi

“…Significant genotype/subtype-specific variations in CTL values and docking scores were observed among NS3, NS5A, and NS5B proteins. …”
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