Saturday , 20 April 2024

In-Silico Design & Lead Optimization of Pyrazolo Quinazolines Derivatives using Docking, Virtual Screening Techniques

T. Srivalli*1, Dr. R.Suthakaran2
1Research Scholar, Department of Pharmaceutical Chemistry, JNTU Hyderabad, Telanagana, India.

2Vijaya College of Pharmacy, Hayathnagar, Hyderabad, Telangana, India.

The pyrazolo quinazolines ring systems bearing various substituents at the C-3 position are widely distributed in nature. Luteolin is a flavanoid derivative, has been reported to have anti cancer, anti fungal, and other bacteriostatic activities. The broad spectrum of pharmacological activity in individual pyrazolo quinazolines indicates that this series of compounds is of an undoubted. Selection of protein is performed and 1GII is confirmed as best fit protein for CDK inhibitor. Ligands library is prepared based on the active pharmacophore. Virtual screening is performed and all the ligands are found to be with acceptable binding energy. ADMET predictions are performed and ligands with Toxicity, mutagencity, tumorogencity, irritant nature and ligands beyond Lipinski “Rule of five” are removed from the ligand library. The remaining ligands further screened by docking studies and binding energy and inhibition energy are calculated.

Keywords: Pyrazoles, Quinazolines, Ligands, Docking

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