©2020-2032 All Rights Reserved. Online Journal of Bioinformatics . You may not store
these pages in any form except for your own personal use. All other usage or
distribution is illegal under international copyright treaties. Permission to use any of these pages in any other way besides the
before mentioned must be gained in writing from the publisher. This
article is exclusively copyrighted in its entirety to OJB publications. This
article may be copied once but may not be, reproduced or re-transmitted without
the express permission of the editors. This journal satisfies the refereeing
requirements (DEST) for the Higher Education Research Data Collection
(Australia). Linking:To link to this
page or any pages linking to this page you must link directly to this page only
here rather than put up your own page.
OJBTM
Online Journal of Bioinformatics©
Volume 21(2): 132-146, 2020.
Screening for taxanes with
β tubulin inhibition and multidrug resistance.
Naga Vignesh Selvaraj, Kandavel Palani Kannan and Gopal
Ramesh Kumar.
Bioinformatics Lab, AU-KBC Research Centre, MIT Campus
of Anna University, Anna University Chennai,
Chennai -600044, India.
Selvaraj NV, Kannan KP, Kumar
GR., Screening for taxanes
with β tubulin inhibition and multidrug resistance, Onl
J Bioinformatics., 21(2): 132-146, 2020. Screening for taxanes with β tubulin
inhibition and multidrug resistance (MDR) is described. Seventy two natural
β tubulin inhibitors were found within 260 natural taxanes
at Taxane Knowledge Base (Tax KB) by drug design
(CADD) and virtual screening with docking simulation. Criteria
for activity was ligand solvation in binding free energy function. We
found 5 natural taxanes with potent microtubule
inhibition less than μM’s. Prediction of
activity spectra confirmed that 2alpha, 9alpha-Dihydroxy-10beta,
13alpha-Diacetoxy-5alpha-cinnamate taxa-4(20), 11-diene and 2alpha,
10beta-Dihydroxy-9alpha, 13alpha-Diacetoxy-5alpha-cinnamate taxa-4 (20),
11-diene) could exhibit most potent microtubule inhibition. Physicochemical logP, rotatable and hydrogen bond donors and acceptors in
these taxanes may enhance passive transcellular
transport compared to current MDR modulators.
Keywords: Taxanes, β tubulin, Multi Drug Resistance (MDR), Taxane
Knowledge Base (Tax KB), Virtual screening, Docking.
FULL
TEXT (SUBSCRIBE OR PURCHASE TITLE)