Results 11 to 20 of about 4,323,150 (379)
Molecular docking in organic, inorganic, and hybrid systems: a tutorial review
Chemical Monthly, 2023 Molecular docking simulation is a very popular and well-established computational approach and has been extensively used to understand molecular interactions between a natural organic molecule (ideally taken as a receptor) such as an enzyme, protein, DNA,
Madhuchhanda Mohanty, P. Mohanty
semanticscholar +1 more source
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
doaj +1 more source
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
doaj +1 more source
Whey-derived peptides interactions with ACE by molecular docking as a potential predictive tool of natural ACE inhibitors [PDF]
, 2020 Several milk/whey derived peptides possess high in vitro angiotensin I-converting enzyme (ACE) inhibitory activity. However, in some cases, poor correlation between the in vitro ACE inhibitory activity and the in vivo antihypertensive activity has been ...
Chamata, Yara +2 more
core +1 more source
International Journal of Molecular Sciences, 2023 The use of deer antlers dates back thousands of years in Chinese history. Deer antlers have antitumor, anti-inflammatory, and immunomodulatory properties and can be used in treating neurological diseases.
Lingyu Liu +5 more
semanticscholar +1 more source
Plants, 2023 For more than a century, Cannabis was considered a narcotic and has been banned by lawmakers all over the world. In recent years, interest in this plant has increased due to its therapeutic potential, in addition to a very interesting chemical ...
Sohaib Hourfane +4 more
semanticscholar +1 more source
Current Issues in Molecular Biology, 2023 Many biological activities of pyridine and thiazole derivatives have been reported, including antiviral activity and, more recently, as COVID-19 inhibitors.
Adel Alghamdi +7 more
semanticscholar +1 more source
Molecular Docking Study of Caffeic Acid as Acetylcholinesterase Inhibitor
Journal of Food and Pharmaceutical Sciences, 2023 Acetylcholinesterase (AChE) receptor is a receptor that has been widely used as a potential drug target for Alzheimer's disease. Caffeic acid is a phenolic compound that had been experimentally proven to be an inhibitor of AChE.
Stephanus Satria Wira Waskitha +2 more
doaj +1 more source
Journal of Advanced Pharmaceutical Technology & Research, 2021 The study aimed to investigate the interaction of host-guest between α-mangostin and β-cyclodextrin (βCD) and also to calculate the energy of the complex system between α-mangostin with βCD for drug delivery using methods of 15 molecular dynamics and ...
Dian Triwahyuningtyas +4 more
doaj +1 more source
An accurate and universal protein-small molecule batch docking solution using Autodock Vina
Results in Engineering, 2023 As an important theoretical computation method in computer-aided drug design, molecular docking has significantly shifted the paradigm of drug discovery.
Xinhao Che, Qilei Liu, Lei Zhang
doaj +1 more source