NDLI: Discovery of novel NAMPT inhibitors based on pharmacophore modeling and virtual screening techniques.

Please wait, while we are loading the content...

Discovery of novel NAMPT inhibitors based on pharmacophore modeling and virtual screening techniques.

Content Provider	Semantic Scholar
Author	Yi, Qianying Zhou, Lu Shao, Xiaowei Wang, Taijin Bao, Guangkai Shi, Huanhuan Zhou, Suwen Li, Xiaoli Tian, Yahui
Copyright Year	2014
Abstract	Nicotinamide phosphoribosyltransferase (NAMPT), an enzyme taking part in main NAD biosynthetic pathway, is an attractive target for anticancer therapy. The purpose of our study is to find novel NAMPT inhibitors based on in silico drug discovery means including the generation of 3D-QSAR models, and virtual screening techniques. Firstly, ten pharmacophore models were generated by Catalyst/HypoGen algorithm. Hypo1 with high correl value (0.96), large cost (77.77), and low root mean square deviation (0.81), featured by four chemical features was selected as the best one. Subsequently, Hypo1 was validated through test set prediction and Fischer's randomization methodologies. Then we screened some public compound libraries (Asinex, Ibscreen and Natural products database) using Hypo1 for a 3D query. The screened hits were further refined by Lipinski's rule of five, ADMET properties as well as molecular docking studies. Finally, six molecules with diverse scaffolds exhibited the right pharmacophore features and good binding modes between the receptor and ligands, and were selected as possible candidates against NAMPT for further study.
Starting Page	7
Ending Page	24
Page Count	18
File Format	PDF HTM / HTML
Alternate Webpage(s)	https://www.zhouluscu.org/pdf/js/js44.pdf
PubMed reference number	25413783v1
Volume Number	17
Issue Number	10
Journal	Combinatorial chemistry & high throughput screening
Language	English
Access Restriction	Open
Subject Keyword	Biosynthetic Pathways Boat dock Dental caries Docking -molecular interaction Drug Discovery Hemoglobin A Lesch-Nyhan Syndrome Libraries Ligands Mental Suffering Natural Products Niacin Nicotinamide adenine dinucleotide (NAD) Plant Roots Quantitative Structure-Activity Relationship Scientific Publication Small Molecule Verification of Theories Verifying specimen Web Site algorithm nicotinamide phosphoribosyltransferase, human
Content Type	Text
Resource Type	Article

Central Library (ISO-9001:2015 Certified)
Indian Institute of Technology Kharagpur
Kharagpur, West Bengal, India | PIN - 721302

See location in the Map
03222 282435
Mail: support@ndl.gov.in

Sl.	Authority	Responsibilities	Communication Details
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
6	Contents and Copyright Issues	Queries related to content curation and copyright issues	content@ndl.gov.in
7	National Digital Library of India Club (NDLI Club)	Queries related to NDLI Club formation, support, user awareness program, seminar/symposium, collaboration, social media, promotion, and outreach	clubsupport@ndl.gov.in
8	Digital Preservation Centre (DPC)	Assistance with digitizing and archiving copyright-free printed books	dpc@ndl.gov.in
9	IDR Setup or Support	Queries related to establishment and support of Institutional Digital Repository (IDR) and IDR workshops	idr@ndl.gov.in