Computational protocol: Indole-fused benzooxazepines: a new structural class of anticancer agents

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Protocol publication

[…] The primary structures of compounds were designed with ChemDraw Ultra 12.0 and their geometry was optimized six-times with Gauss view 5.0. On the other hand, National Centre for Biotechnology Information and Protein Data Bank were used as chemical sources to get the established five homological cancer protein targets, namely IL-2 (1Z92), IL-6 (1IL6), Caspase-3 (1QX3), Caspase-8 (1IBC) and COX-2 (4COX), respectively []. Active site was recognized with the help of CASTp database. Furthermore, in silico molecular docking studies of titled derivatives were performed using Autodock 4.1 along with its LGA algorithm for automated flexible ligand docking and binding energy evaluated in the form of negative kilocalorie per mole. Probable hydrogen bonds and π bonds were evaluated. [...] The Med Chem Designer and QikProp were used to predict the ADME properties of the compounds for analyzing the drug likeness of all the molecules. Chemical structure was optimized via ligprop. Furthermore, ADME profiling of all these structure was calculated. In this study, we have evaluated % ABS and Lipinski's violation []. […]

Pipeline specifications

Software tools ChemDraw, CASTp, AutoDock, QikProp
Applications Drug design, Protein interaction analysis
Diseases Neoplasms
Chemicals Hydrogen