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Virtual Screening of CDK9 Inhibitors as Potential Anti Cancer Drugs

by Ravi Kumar K., Archana Giri, Rama Rao Nadendla
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International Journal of Computer Applications
Foundation of Computer Science (FCS), NY, USA
Volume 157 - Number 7
Year of Publication: 2017
Authors: Ravi Kumar K., Archana Giri, Rama Rao Nadendla
10.5120/ijca2017912778

Ravi Kumar K., Archana Giri, Rama Rao Nadendla . Virtual Screening of CDK9 Inhibitors as Potential Anti Cancer Drugs. International Journal of Computer Applications. 157, 7 ( Jan 2017), 40-46. DOI=10.5120/ijca2017912778

@article{ 10.5120/ijca2017912778,
author = { Ravi Kumar K., Archana Giri, Rama Rao Nadendla },
title = { Virtual Screening of CDK9 Inhibitors as Potential Anti Cancer Drugs },
journal = { International Journal of Computer Applications },
issue_date = { Jan 2017 },
volume = { 157 },
number = { 7 },
month = { Jan },
year = { 2017 },
issn = { 0975-8887 },
pages = { 40-46 },
numpages = {9},
url = { https://ijcaonline.org/archives/volume157/number7/26846-2017912778/ },
doi = { 10.5120/ijca2017912778 },
publisher = {Foundation of Computer Science (FCS), NY, USA},
address = {New York, USA}
}
%0 Journal Article
%1 2024-02-07T00:03:19.214598+05:30
%A Ravi Kumar K.
%A Archana Giri
%A Rama Rao Nadendla
%T Virtual Screening of CDK9 Inhibitors as Potential Anti Cancer Drugs
%J International Journal of Computer Applications
%@ 0975-8887
%V 157
%N 7
%P 40-46
%D 2017
%I Foundation of Computer Science (FCS), NY, USA
Abstract

Cell cycle inhibition is important hallmark of anti cancer research. CDKs are divided into two types based on their Cell cycle controlling and transcriptional control. CDK 9, a transcriptional regulator serves as potential drug target. Only few drugs are under clinical trials phase 1/2/3 of CDK 9 inhibitory potential. 3BLR (pdb id) is used as docking target. Virtual screening is carried out based on the pharmacophore information generated from literature. Docking is carried out using Molegro virtual docker with all the compounds and top ranking compounds are shortlisted. The best compound (ZINC91643349) was identified and further analyzed by Invitro assays.

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Index Terms

Computer Science
Information Sciences

Keywords

CDK9 CDK9 inhibitors Virtual Screening Molecular Docking

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