NDLI: Quantitative structure–property relationship study on the intercalation of anticancer drugs with ct-DNA

Content Provider	Springer Nature Link
Author	Ahmadi, Shahin Khazaei, Mohammad Reza Abdolmaleki, Azize
Copyright Year	2013
Abstract	Studies on the intercalation of anticancer compounds with DNA can provide useful suggestions and guidance for the design of new and more efficient anticancer drugs. A quantitative structure–property relationship (QSPR) study of a series of anticancer and candidate anticancer drugs with calf thymus DNA (ct-DNA) was performed. Constitutional, Topological, and WHIM descriptors, as well as GETAWAY, 3D-MoRSE, and Aromaticity Indices descriptors generated from Dragon, were selected to describe the molecules. The resampling by half-means method was used to detect the outlier molecules. Self-organizing map was used to split the original dataset into training and test set. Genetic algorithm–multiple linear regression technique was used to establish QSPR model for training set. Finally, the best four-molecular descriptor model was developed on a training set of molecules and the external validation was performed on test set of molecules. The stability and predictability of QSPR model were determined with the leave-one-out cross-validated variance and the external-validated variance. This QSPR approach can contribute to a better understanding of structural factors of the compounds responsible for drug–DNA intercalations, and be useful in predicting the binding affinity of other compounds with DNA.
Starting Page	1148
Ending Page	1161
Page Count	14
File Format	PDF
ISSN	10542523
Journal	Medicinal Chemistry Research
Volume Number	23
Issue Number	3
e-ISSN	15548120
Language	English
Publisher	Springer US
Publisher Date	2013-08-28
Publisher Place	New York
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	QSPR Anticancer DNA intercalation SOM GA–MLR RHM Pharmacology/Toxicology Biochemistry Cell Biology
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Pharmacology, Toxicology and Pharmaceutics

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

Comparative quantitative structure–activity relationship study of some 1-aminocyclopentyl-3-carboxyamides as CCR2 inhibitors using stepwise MLR, FA-MLR, and GA-PLS

Benzothiazole derivatives as human DNA topoisomerase IIα inhibitors

Quantitative structure activity relationship analysis of angiotensin II AT1 receptor antagonists

QSAR studies of imidazo[4,5-b]pyridine derivatives as anticancer drugs using RASMS method

Prediction of antiproliferative activity of some flavone derivatives: QSAR study

Quantitative structure activity relationship (QSAR) of N 6-substituted adenosine receptor agonists as potential antihypertensive agents

Synthesis, antioxidant evaluation, and quantitative structure–activity relationship studies of chalcones

Assessing activity and toxicity of drugs in silico based on DNA structure

Physicochemical interaction of antitumor acridinone derivatives with DNA in view of QSAR studies

Quantitative structure–property relationship study on the intercalation of anticancer drugs with ct-DNA

Similar Documents

Comparative quantitative structure–activity relationship study of some 1-aminocyclopentyl-3-carboxyamides as CCR2 inhibitors using stepwise MLR, FA-MLR, and GA-PLS

Benzothiazole derivatives as human DNA topoisomerase IIα inhibitors

Quantitative structure activity relationship analysis of angiotensin II AT1 receptor antagonists

QSAR studies of imidazo[4,5-b]pyridine derivatives as anticancer drugs using RASMS method

Prediction of antiproliferative activity of some flavone derivatives: QSAR study

Quantitative structure activity relationship (QSAR) of N 6-substituted adenosine receptor agonists as potential antihypertensive agents

Synthesis, antioxidant evaluation, and quantitative structure–activity relationship studies of chalcones

Assessing activity and toxicity of drugs in silico based on DNA structure

Physicochemical interaction of antitumor acridinone derivatives with DNA in view of QSAR studies

Quantitative structure–property relationship study on the intercalation of anticancer drugs with ct-DNA