NDLI: Synthesis, biological evaluation, and molecular modeling studies of new 1,3,4-oxadiazole- and 1,3,4-thiadiazole-substituted 4-oxo-4H-pyrido[1,2-a]pyrimidines as anti-HIV-1 agents

Content Provider	Springer Nature Link
Author	Hajimahdi, Z. Zarghi, A. Zabihollahi, R. Aghasadeghi, M. R.
Copyright Year	2012
Abstract	A new series of 4-oxo-4H-pyrido[1,2-a]pyrimidine derivatives containing 1,3,4-oxadiazole and 1,3,4-thiadiazole rings as a part of the metal chelation motif were synthesized and evaluated for their in vitro anti-HIV-1 activity. Most of the tested compounds displayed moderate inhibitory properties against HIV-1 virus (NL4-3) in Hela cell cultures. Compounds 11e and 11b exhibited the highest activity among the synthesized compounds with inhibition rate of 51 and 48 % at concentration of 100 μM, respectively. Molecular docking study using the later crystallographic data available for PFV integrase (IN) showed that the designed compounds bind into the active site of IN such that the keto oxygen atom at position of C-4 and nitrogen atom of thiadiazole or oxadiazole ring moiety chelate the Mg2+ ion. Our results also showed that all tested compounds presented no significant cytotoxicity at concentration of 100 μM. Therefore, these compounds can provide a very good basis for the development of new hits.
Starting Page	2467
Ending Page	2475
Page Count	9
File Format	PDF
ISSN	10542523
Journal	Medicinal Chemistry Research
Volume Number	22
Issue Number	5
e-ISSN	15548120
Language	English
Publisher	Springer-Verlag
Publisher Date	2012-09-28
Publisher Place	New York
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	4-Oxo-4H-pyrido[1,2-a]pyrimidines Oxadiazoles Thiadiazoles Anti-HIV-1 activity Molecular modeling Pharmacology/Toxicology Biochemistry Cell Biology
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Pharmacology, Toxicology and Pharmaceutics

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