Abstract
Natural products from medicinal plants have been increasingly used in modern medicine due to their safety, efficacy, and lesser toxicity. World over, a large number of natural compounds are evaluated for the desired bioactivity. A wide range of phytoconstituents such as alkaloids, terpenoids, tannins, steroids, etc. have been recognized for their varying biological activities. However, obtaining the natural products with the desired bioactivity is a time-consuming and commercially difficult process. Molecular docking is used for screening known as well as novel drugs to identify novel compounds by predicting their binding mode and affinity. Moreover, in silico molecular docking can be performed to analyze their binding capabilities into the 3D structure of proteins. AutoDock and AutoDockTools are open-source techniques that have been extensively cited in the literature as essential tools in structure-based drug design. These methods are fast enough to permit the virtual screening of ligand libraries containing tens of thousands of compounds. This article highlights the recent developments in the virtual screening of enzyme inhibitors using various docking tools and their significant applications in designing potent inhibitors for the management of various metabolic and infectious diseases.
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Patil, M., Patil, S., Maheshwari, V.L., Zawar, L., Patil, R.H. (2022). Recent Updates on In Silico Screening of Natural Products as Potential Inhibitors of Enzymes of Biomedical and Pharmaceutical Importance. In: Maheshwari, V.L., Patil, R.H. (eds) Natural Products as Enzyme Inhibitors. Springer, Singapore. https://doi.org/10.1007/978-981-19-0932-0_4
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DOI: https://doi.org/10.1007/978-981-19-0932-0_4
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