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Open AccessArticle

Biological Evaluation and Molecular Docking with In Silico Physicochemical, Pharmacokinetic and Toxicity Prediction of Pyrazolo[1,5-a]pyrimidines

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Department of Pharmaceutical Chemistry, Drug Exploration and Development Chair (DEDC), College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia
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Peptide Chemistry Department, National Research Centre, Dokki, Cairo 12622, Egypt
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Botany and Microbiology Department, Faculty of Science (Boys), Al-Azhar University, Cairo, Egypt
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Organometallic and Organometalloid Chemistry Department, National Research Centre, Dokki, Cairo 12622, Egypt
5
Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia
*
Authors to whom correspondence should be addressed.
Academic Editors: Anna Carbone and Fabio Bertozzi
Molecules 2020, 25(6), 1431; https://doi.org/10.3390/molecules25061431 (registering DOI)
Received: 28 February 2020 / Revised: 18 March 2020 / Accepted: 18 March 2020 / Published: 21 March 2020
(This article belongs to the Special Issue Nitrogen Heterocycles in Medicinal Chemistry)
Pyrazolo[1,5-a]pyrimidines 5ac, 9ac and 13ai were synthesized for evaluation of their in vitro antimicrobial properties against some microorganisms and their immunomodulatory activity. The biological activities of pyrazolo[1,5-a]pyrimidines showed that the pyrazolo[1,5-a]pyrimidines (5c, 9a, 9c, 13a, 13c, 13d, 13e and 13h) displayed promising antimicrobial and immunomodulatory activities. Studying the in silico predicted physicochemical, pharmacokinetic, ADMET and drug-likeness properties for the pyrazolo[1,5-a]pyrimidines 5ac, 9ac and 13ai confirmed that most of the compounds (i) were within the range set by Lipinski’s rule of five, (ii) show higher gastrointestinal absorption and inhibition of some CYP isoforms, and (iii) have a carcinogenicity test that was predicted as negative and hERG test that presented medium risk. Moreover, the molecular docking study demonstrated that the compounds 5c, 9a, 9c, 13a, 13c, 13d, 13e and 13h are potent inhibitors of 14-alpha demethylase, transpeptidase and alkaline phosphatase enzymes. This study could be valuable in the discovery of a new series of drugs. View Full-Text
Keywords: pyrazolo[1,5-a]pyrimidine; antimicrobial; immunomodulatory; Lipinski’s rule; molecular docking; enzyme inhibitor pyrazolo[1,5-a]pyrimidine; antimicrobial; immunomodulatory; Lipinski’s rule; molecular docking; enzyme inhibitor
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MDPI and ACS Style

Naglah, A.M.; Askar, A.A.; Hassan, A.S.; Khatab, T.K.; Al-Omar, M.A.; Bhat, M.A. Biological Evaluation and Molecular Docking with In Silico Physicochemical, Pharmacokinetic and Toxicity Prediction of Pyrazolo[1,5-a]pyrimidines. Molecules 2020, 25, 1431.

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