title

طراحی، سنتز و ارزیابی بیولوژیکی ضد HIV سری جدید مشتقات 4،3،2،1-تتراهیدروپیریمیدین-5-کربوکسیلیک اسید

سپهری, ساقی and سلیمانی, سپهر and ذبیح الهی, رضوان and آقاصادقی, محمدرضا and سادات, مهدی and سقایی, لطف الله and معماریان, حمیدرضا and فصیحی, افشین (1396) طراحی، سنتز و ارزیابی بیولوژیکی ضد HIV سری جدید مشتقات 4،3،2،1-تتراهیدروپیریمیدین-5-کربوکسیلیک اسید. Chemistry & Biodiversity ــ online . شاپا 1612-1880

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Official URL: http://onlinelibrary.wiley.com/doi/10.1002/cbdv.20...


Title

Design, Synthesis and Anti-HIV-1 Evaluation of a Novel Series of 1,2,3,4-Tetrahydropyrimidine-5-carboxylic acid Derivatives

English Abstract

A series of tetrahydropyrimidine derivatives (2a-l) were designed, synthesized and screened for anti-HIV-1 properties based on the structures of HIV-1 gp41 binding site inhibitors, NB-2 and NB-64. A computational study was performed to predict the pharmacodynamics, pharmacokinetics and drug-likeness features of the studied molecules. Docking studies revealed that the carboxylic acid group in the molecules forms salt bridges with either Lys574 or Arg579. Physiochemical properties (e.g. molecular weight, number of hydrogen bond donors, number of hydrogen bond acceptors and number of rotatable bonds) of the synthesized compounds confirmed and exhibited that these compounds were within the range set by Lipinski's rule of five. Compounds 2e and 2k with 4-chlorophenyl substituent and 4-methylphenyl group at C4 position of the tetrahydropyrimidine ring was the most potent one among the tested compounds. This suggests that these compounds may serve as leads for development of novel small-molecule HIV-1 inhibitors.

Item Type:Article
زبان سند : انگلیسی
نویسنده اول :ساقی سپهری
نویسنده مسئول :افشین فصیحی
Additional Information:Impact Factor(2016)1.44 Indexed in: ISI, Pubmed/Medline/Index Medicus, Scopus, Chemical Abstracts Service, Agricultural & Environmental Science Database , BIOBASE: Current Awareness in Biological Sciences, Biochemistry & Biophysics Citation Index, Biological Science Database, CAB Abstracts, Current Contents: Physical, Chemical & Earth Sciences, Embasem, Protozoological Abstracts
کلیدواژه ها (انگلیسی):Synthesis ,Anti-HIV agents , Tetrahydropyrimidine derivatives , Gp41
Subjects:QV pharmacology > QV 744 Medicinal Chemistry
QV pharmacology
Divisions:School of Pharmacy > Department of Medicinal Chemistry
ID Code:9848
Deposited By: دکتر ساقی سپهری
Deposited On:03 Dec 1396 07:01
Last Modified:03 Dec 1396 08:53

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