What is it about?
This publication focuses on the generation of type I inhibitor specific pharmacophore for VEGFR-2 kinase inhibitors and use of an appropriate pharmacophore coupled with docking for virtual screening studies.
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Why is it important?
Virtual screening studies are used for discovery of newer or novel inhibitors and involve pharmacophore or docking based methods. VEGFR-2 is a tyrosine kinase receptor and like other kinases possesses conformational mobility of kinase domain. Due to this mobility or flexibility, the receptor can be either active or inactive and the inhibitors are classified as Type I if they inhibit the receptor in the active state. Although they may inhibit the receptor in the inactive state too. Type II inhibitors are specific for the inactive state and interact with some different amino acid residues. This difference in the interacting residues can be correlated to differences in site distances and angles. This fact can be exploited for generation of specific pharmacophores and which was attempted in our study.
Perspectives
This study was undertaken as previously reported studies on virtual screening studies for VEGFR-2 inhibitors do not take into consideration the differences in the pharmacophore for different types of inhibitors and have reported a general pharmacophore. We used type I inhibitors and generated the pharmacophores and validated them by 3D-QSAR parameters. This was followed by use of fitness scores; area occupied by pharmacophoric features on the ligand; and lastly the number of inactive compounds wrongly mapping well with the hypotheses; as the additional parameters for selection.
Dr Heena Ramesh Bhojwani
Principal K. M. Kundnani College of Pharmacy
Read the Original
This page is a summary of: Pharmacophore and Docking Guided Virtual Screening Study for Discovery of Type I Inhibitors of VEGFR-2 Kinase, Current Computer - Aided Drug Design, July 2017, Bentham Science Publishers,
DOI: 10.2174/1386207319666161214112536.
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