Results 21 to 30 of about 4,323,150 (379)

Integration of molecular docking, molecular dynamics and network pharmacology to explore the multi‐target pharmacology of fenugreek against diabetes

Journal of Cellular and Molecular Medicine, 2023
Fenugreek is an ancient herb that has been used for centuries to treat diabetes. However, how the fenugreek‐derived chemical compounds work in treating diabetes remains unclarified.
Wenfeng Luo, Jie Deng, Jiecheng He, Liang Yin, Rong You, Ling-Kun Zhang, Jian Shen, Zeping Han, Fangmei Xie, Jinhua He, Yanqing Guan   +10 more
semanticscholar   +1 more source

Receptor–ligand molecular docking [PDF]

Biophysical Reviews, 2013
Docking methodology aims to predict the experimental binding modes and affinities of small molecules within the binding site of particular receptor targets and is currently used as a standard computational tool in drug design for lead compound optimisation and in virtual screening studies to find novel biologically active molecules.
Isabella A, Guedes, Camila S, de Magalhães, Laurent E, Dardenne   +2 more
openaire   +2 more sources

A real-time proximity querying algorithm for haptic-based molecular docking [PDF]

, 2014
Intermolecular binding underlies every metabolic and regulatory processes of the cell, and the therapeutic and pharmacological properties of drugs.
Bayazit, Berman, Brooks, Brooks Jr, Chen, Daunay, Davies, Delano, Eisenstein, Ferrin, Férey, Férey, Georgios Iakovou, Hou, Humphrey, Jackins, Krenek, Lai-Yuen, Leach, Lee, Lin, Moitessier, Nagata, Otaduy, Pattabiraman, Pettersen, Rizzo, Salisbury, Sauer, Sayle, Schmid, Schneidman-Duhovny, Schuttelkopf, Sourina, Stephen Laycock, Steven Hayward, Stocks, Stocks, Stone, Subasi, Teschner, Weiner, Wollacott, Yuriev, Zonta   +44 more
core   +1 more source

Benchmarking AlphaFold‐enabled molecular docking predictions for antibiotic discovery

Molecular Systems Biology, 2022
Efficient identification of drug mechanisms of action remains a challenge. Computational docking approaches have been widely used to predict drug binding targets; yet, such approaches depend on existing protein structures, and accurate structural ...
Felix Wong, Aarti Krishnan, Erica J. Zheng, Hannes Stärk, A. Manson, A. Earl, T. Jaakkola, J. J. Collins   +7 more
semanticscholar   +1 more source

Docking Challenge: Protein Sampling and Molecular Docking Performance [PDF]

Journal of Chemical Information and Modeling, 2013
Computational tools are essential in the drug design process, especially in order to take advantage of the increasing numbers of solved X-ray and NMR protein-ligand structures. Nowadays, molecular docking methods are routinely used for prediction of protein-ligand interactions and to aid in selecting potent molecules as a part of virtual screening of ...
Khaled M, Elokely, Robert J, Doerksen
openaire   +2 more sources

Cover, Content, and Editorial Note from J Mol Docking Vol. 2 No. 1 June 2022

Journal of Molecular Docking, 2022
Assalamu’alaikum Wr. Wb. Alhamdulillahirabbil ‘alamin. After a long wait of almost 1 year from the first planned, finally, the new scientific journal of the Department of Pharmacy Universitas Muhammadiyah Palangkaraya can be published.
Chief Editor of J Mol Docking
doaj   +1 more source

A New Multi-Objective Approach for Molecular Docking Based on RMSD and Binding Energy [PDF]

, 2016
Ligand-protein docking is an optimization problem based on predicting the position of a ligand with the lowest binding energy in the active site of the receptor.
Aldana-Montes, Jose Francisco, García Godoy, María Jesús, García-Nieto, José, López-Camacho, Esteban, Nebro-Urbaneja, Antonio Jesus   +4 more
core   +1 more source

Illustrated Procedure to Perform Molecular Docking Using PyRx and Biovia Discovery Studio Visualizer: A Case Study of 10kt With Atropine

Progress in Drug Discovery & Biomedical Science, 2023
Molecular docking is a bioinformatic modeling technique used in structure-based drug design. It has been a vital tool in drug discovery and the study of biological systems.
Peter Folorunsho Ayodele, Adekunle Bamigbade, O. O. Bamigbade, Isaac Abiodun Adeniyi, Esther Shiminenge Tachin, Abiodun Joseph Seweje, Samuel Tobi Farohunbi   +6 more
semanticscholar   +1 more source

Identification of Bioactive Molecules from Combretum micranthum as Potential Inhibitors of α-amylase through Computational Investigations

Journal of Molecular Docking, 2022
The rising prevalence of diabetes necessitates continued research into natural antidiabetic medicines that target a key biochemical enzyme involved.
Damilola Samuel Bodun, Damilola Alex Omoboyowa, Toheeb Adewale Balogun, Abigail Osinachi Enyinnaya   +3 more
doaj   +1 more source

In Silico Study for Similar FDA Approved Drugs as Inhibitors of SARS-CoV-2 Spike and the Host Receptor Proteins

Journal of Molecular Docking, 2021
The severe acute respiratory syndrome coronavirus 2, known as COVID-19, has been hideously increased worldwide. The disease began in Wuhan, China, around December 2019, then spread to most countries.
Israa Mohamed Shamkh, Dina Pratiwi, Hanaa S. Omar, Nour El-Houda A. Reyad   +3 more
doaj   +1 more source