Medicinal Chemistry and Ligand Profiling for Evaluation of Promising Marine Bioactive Molecules
Many marine natural products exhibit a range of bioactivities, including anticancer, antiviral, antifungal, and antihypertensive properties. As such, they are excellent lead compounds for further drug discovery. In recent years, due to the more accessible cost of computing in terms of both money and time, the complex and expensive process of drug discovery has been significantly enhanced through the use of computational approaches. Here we describe key aspects of the process where computation has helped, including lead validation, optimization, profiling, and discovery, as well as in silico ADME (absorption, distribution, metabolism, and elimination) and toxicological methods, giving relevant examples of the uses of such approaches from the marine natural product world.
KeywordsPartial Little Square Molecular Docking Virtual Screening Pharmacophore Model Drug Discovery Process
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