Simulation of Laboratory-Prepared Compounds as Anticancer Drugs from Quinazoline Derivatives

Most of the heterocyclic compounds are widely distributed in nature and are used as pharmaceuticals, dyes, pesticides, herbicides, vitamins, antibiotics, plastics, etc. These compounds play an important role in regulating biological processes. Among these, quinazoline is a very interesting and important class of heterocyclic compounds having a wide range of applications. Current study investigated the simulation for the preparation of some pharmacological compounds against fungus and some bacteria derived from quinazoline.

Compounds were simulated using data from a former study by Tiwary et al. and matching them through the (MOE) program.

The results showed that the compounds were behaving as good ligands when they interacted with amino acids for the enzyme (5nwh).

Flexible docking of ligand to receptor molecules is an emerging approach and is extensively used to reduce cost and time in drug discovery.