NDLI: In silico evaluation of 6-(2,6-dichlorophenyl)-pyrido[2,3-d]pyrimidin-7(8H)-one compounds: an insight into design of less toxic anticancer drugs

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In silico evaluation of 6-(2,6-dichlorophenyl)-pyrido[2,3-d]pyrimidin-7(8H)-one compounds: an insight into design of less toxic anticancer drugs

Content Provider	Springer Nature Link
Author	Bagchi, Manish C. Nandi, Sisir Bhattacharjee, Apurba K.
Copyright Year	2015
Abstract	The study presents both three-dimensional quantitative structure–activity relationship (3D-QSAR) and quantitative/qualitative structure–toxicity relationship (QSTR) analyses for the 6-(2,6-dichlorophenyl)-pyrido[2,3-d]pyrimidin-7(8H)-one compounds that are known to have activity against a variety of cancers including colon, lung, head and neck carcinoma. The study was based on models developed from computed molecular and toxicity descriptors obtained solely from the structure of the compounds. The 3D-QSAR analysis suggests specific role of steric, electrostatic and hydrophobic fields of the compounds for anticancer activity as derived by mathematical equations. Although the study discusses a few important relevant 3D-QSAR results from our previously reported study, the focus here is to assess in silico evaluations of ADME/toxicity (QSTR) profiles of the 6-(2,6-dichlorophenyl)-pyrido[2,3-d]pyrimidin-7(8H)-ones to design analogs of these compounds for development of anticancer therapeutics for early-stage treatments. Our calculated QSTR profiles predicted the potential for design of better derivatives by compromising high activity with less toxicity through chemical tweaking as a trade-off.
Starting Page	123
Ending Page	134
Page Count	12
File Format	PDF
ISSN	10542523
Journal	Medicinal Chemistry Research
Volume Number	25
Issue Number	1
e-ISSN	15548120
Language	English
Publisher	Springer US
Publisher Date	2015-10-05
Publisher Place	New York
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Anticancer 6-(2,6-dichlorophenyl)-pyrido[2,3-d]pyrimidin-7(8H)-ones In silico ADME and toxicity models Toxicity descriptors Bioavailability Pharmacology/Toxicology Biochemistry Cell Biology
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Pharmacology, Toxicology and Pharmaceutics

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