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Progress in molecular docking [PDF]
Quantitative Biology, 2019 BackgroundIn recent years, since the molecular docking technique can greatly improve the efficiency and reduce the research cost, it has become a key tool in computer‐assisted drug design to predict the binding affinity and analyze the interactive mode.ResultsThis study introduces the key principles, procedures and the widely‐used applications for ...
Le Zhang
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The Art and Science of Molecular Docking
Annual Review of BiochemistryMolecular docking has become an essential part of a structural biologist's and medicinal chemist's toolkits. Given a chemical compound and the three-dimensional structure of a molecular target—for example, a protein—docking methods fit the compound into the target, predicting the compound's bound structure and binding energy.
Ron Dror
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Journal of Molecular Docking, 2021 Acetamides (S30A1 and S30) were synthesized from benzo[d]thiazol-2-amine and 6-nitrobenzo[d]thiazol-2-amine by direct use of acetic acid instead of acetylating agents.
Sukumar Bepary +4 more
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A Comparative Study of Approved Drugs for SARS-CoV-2 by Molecular Docking
Journal of Molecular Docking, 2021 SARS-CoV-2, a new type of Coronavirus, has affected more millions of people worldwide. From the spread of this infection, many studies related to this virus and drug designing for the treatment have been started. Most of the studies target the SARS-CoV-2
Achal Mishra, Radhika Waghela
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Comparative In-Silico Molecular Docking of Silymarin for SARS-CoV-2 Receptor
Journal of Molecular Docking, 2022 COVID-19 pandemic has spread across the world in over 185 countries, with millions of infections and hundreds of thousands of deaths. The current pandemic has made the situation worse, forcing the development of better treatment.
Michael Antony Samy Amutha Gnana Arasi +2 more
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High-performance drug discovery: computational screening by combining docking and molecular dynamics simulations. [PDF]
PLoS Computational Biology, 2009 Virtual compound screening using molecular docking is widely used in the discovery of new lead compounds for drug design. However, this method is not completely reliable and therefore unsatisfactory.
Noriaki Okimoto +8 more
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Computational strategies for PROTAC drug discovery
Acta Materia Medica, 2023 Proteolysis-targeting chimeras (PROTACs), a novel targeted protein degradation technology for potential clinical drug discovery, is composed of a protein-targeting ligand covalently linked to an E3 ligase ligand.
Jia Wu, Wanhe Wang, Chung-Hang Leung
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In Silico Approach: Effect of the Oxidation Iron State (Heme-Group) in Steroidogenesis Pathways
Journal of Molecular Docking, 2022 One of the main design features of enzyme regulators for the CYPs is the presence of a heme-group and different oxidation states in iron atoms. The selective inhibition of a CYP-enzyme can help to reduce the formation of steroidal molecules that causes ...
David Mora-Martinez +4 more
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Journal of Molecular Docking, 2022 VlsE is the key enzyme in antibacterial and suicide antigenic variation. While the vlsE of Borrelia burgdorferi sensu lato complex causes Lyme disease. Therefore, vlsE is considered a significant drug target for Lyme disease. In this paper, we report the
Venu Paritala +2 more
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Journal of Molecular Docking, 2021 Corona Virus Disease 2019 (COVID-19) is a new strain of coronavirus called SARS-CoV-2, which was identified in Wuhan, China, in December 2019. The rapid transmission of COVID-19 from human to human forced researchers to find a potent drug by setting ...
Baiq Ressa Puspita Rizma +2 more
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