Archetypes of ketohexokinase khk akt1 inhibitors an analysis based on molecular modeling molecular docking with density functional theory approaches

Abstract

The discovery of new drugs with potential therapeutic applications newlineis the most difficult process in the pharmaceutical industry. Million dollars newlineand man-hours are dedicated to the discovery of new therapeutically agents. newlineThe cost of developing new drug molecules and the time taken to market newlinethem is pretty high. To accelerate the drug discovery process computational newlinemethods or molecular modeling techniques can be utilized for obtaining new newlinedrug molecules. The computer-aided drug designing is an advanced and newlinesuitable technique for the discovery of new drugs. Use of computational newlinemethods in drug discovery process is rapidly gaining in popularity, execution newlineand appreciation. Computational and experimental techniques have important newlineroles in drug discovery and development and represent complementary newlineapproach. newlineThe thesis consists of four chapters, in which Chapter 1 discusses newlineabout the importance and history of drug discovery and development. newlineFurther, this section also describes the various computational techniques like newlinestructure-based and ligand-based drug design, QSAR, virtual screening, newlinemolecular docking, and density functional theory approaches. The scope of newlinethe thesis is presented in this chapter. newlineChapter 2 deals with ligand based pharmacophore modeling, virtual newlinescreening, and molecular docking studies to identify novel Ketohexokinase newlineinhibitors using Discovery Studio v2.5 newline