Virtual screening of coumarin derivative for Hypoxic tumours

Published: 13-03-2019| Version 1 | DOI: 10.17632/x378cfnmtx.1
Contributor:
Giridharan Bupesh

Description

In the present study the coumarin derivatives as ligands were docked with carbonic anhydrase -IX receptor as lead compounds or not a lead compounds The Best ligand was evaluated for Molecular properties and Bioactivity prediction using chemsketch, ADMET-Pred and Molinspiration tools for its pharmacokinetic properties The results of the study demonstrated that ligand-41 was a best ligand for carbonic anhydrase -IX which is concluded as Inhibitor for hypoxic tumours

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Steps to reproduce

Coumarin and its derivatives were mined and drawed through chemsketch and evaluated using virtual screening Induced fit docking with Coumarin and its derivatives were done suing Glide tool of Schrodinger software Molecular properties and Bioactivity prediction using chemsketch, ADMET-Pred and Molinspiration tools for its pharmacokinetic properties