Identification of lanosterol 14 alpha demethylase inhibitors via CADD - Jawahar, Jubie; Prabha, Thangavelu
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Modern approaches to finding new leads for therapeutic targets are increasingly based on three dimensional information about receptors. An effective way to predict binding structure of a substrate in its receptor is docking simulation which has been successfully used in many applications. Docking procedures basically aim to identify the correct conformation of ligands in the binding pocket of a protein and to predict the affinity between the ligand and the protein. In other words, it describes a process by which two molecules fit together in a 3-dimensinal space. Unlike other methods for…mehr

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Produktbeschreibung
Modern approaches to finding new leads for therapeutic targets are increasingly based on three dimensional information about receptors. An effective way to predict binding structure of a substrate in its receptor is docking simulation which has been successfully used in many applications. Docking procedures basically aim to identify the correct conformation of ligands in the binding pocket of a protein and to predict the affinity between the ligand and the protein. In other words, it describes a process by which two molecules fit together in a 3-dimensinal space. Unlike other methods for docking ligands to the rigid 3D structure of a known protein receptor, Glide approximates a complete systematic search of the conformational, orientational, and positional space of the docked ligand. In this book, thirty five compounds bearing triazole scaffold have been retrieved form literature and their inhibitory effects on lanosterol 14 alpha demethylase have been performed via GLIDE module of Maestro. In-silico ADMET prediction analysis has also been carried out using QIKPROP module of Maestro.
Autorenporträt
Mrs.JubieJawahar is an assistant professor of Pharmaceutical Chemistry,JSS College of Pharmacy,Ootacamund,India,the author of this book is a senior medicinal chemist in the field of Pharmacy Education.She has to her credit several reserch papers,presentations at national and international level.