NDLI: A combination of pharmacophore modeling, virtual screening, and molecular docking studies for a diverse set of colchicine site inhibitors

Content Provider	SpringerLink
Author	Li, Huanhuan Liu, Tao Xuan, Hongxia Fang, Senbiao Zhao, Chunyan
Copyright Year	2014
Abstract	In the present study, 3D QSAR pharmacophore models were undertaken from a set of 16 colchicine binding site inhibitors (CSIs). The best pharmacophore model possessing two chemical features (hydrogen-bond acceptor and hydrophobic) showed an excellent correlation coefficient for the training ( $$r_{\text{training}} = 0.96$$ ) and a fair correlation coefficient for the test set ( $$r_{\text{test}} = 0.88$$ ) molecules. Considering the statistically significant results of the best pharmacophore model, the hypothesis was selected as a 3D structural query to screen the Maybridge and MiniMaybridge database. Ultimately, three of the hit molecules satisfied all of these conditions, which were then submitted to molecular docking studies to evaluate their optimal orientations and their interactions with the critical residues of tubulin. The molecules showed strong hydrogen-bond interactions as well as hydrophobic contacts with critical residues such as β:Tyr376, β:Ile378, Tyr48, and Ser178. As indicated above, the hit three molecules can be good candidates for the CSIs. And the developed pharmacophore model can be used to determine the essential structural requirements, thus as a valuable tool to select the novel compounds based on virtual screening approach.
Starting Page	4713
Ending Page	4723
Page Count	11
File Format	PDF
ISSN	10542523
Journal	Medicinal Chemistry Research
Volume Number	23
Issue Number	11
e-ISSN	15548120
Language	English
Publisher	Springer US
Publisher Date	2014-05-29
Publisher Place	New York
Access Restriction	Subscribed
Subject Keyword	Colchicine binding site inhibitors Pharmacophore Virtual screening Docking Pharmacology/Toxicology Biochemistry Cell Biology
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Pharmacology, Toxicology and Pharmaceutics

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1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
5	Website/Portal (Helpdesk)	Queries regarding NDLI and its services	support@ndl.gov.in
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