Computer Assisted Drug Design of Tinosporide for treatment of Cancer: a Combined Density Functional and Molecular Docking Study

Abstract

This article discusses theory behind the most important methods and recent successful applications of halogen‑directed tinosporide, ligand-based methods use only ligand information for predicting activity depending on its similarity/dissimilarity to previously known active ligands. We review widely used ligand-based methods such as ligand-based pharmacophores, molecular descriptors, and quantitative structure-activity relationships. In addition, important tools such as target/ligand data bases, homology modeling, ligand ADMET etc., and necessary for successful implementation of various computer-aided drug discovery/design methods in best analogue of tinosporides discovery are discussed. Finally, computational methods for toxicity prediction and optimization for favorable physiologic properties are discussed with successful lead for tinosporides from literature. The therapeutic potential of tinosporide has been studied extensively and the active compounds of tinosporide are shown to be involved in modulating multiple physiological responses. Moreover this article will review the structure of series of halogen-directed tinosporides before illustration on how the molecules exert their functions via interactions with various signal transducer and activator proteins of transcription which were designed by homology modeling. Strategies for CADD vary depending on the extent of structural and other information available regarding the target (enzyme/receptor) and the ligands. The process by which a new tinosporide product is brought to market stage is referred to by a number of names most commonly as the development chain and consists of a number of distinct stages.

Keywords: CADD; ADMET; Molecular Modeling; Tinosporide.