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Molbank
Volume 2022
Issue 1
10.3390/M1352
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Communication

In Silico Evaluation of a Promising Key Intermediate Thieno [2,3-d] Pyrimidine Derivative with Expected JAK2 Kinase Inhibitory Activity

by
Elshaymaa I. Elmongy
1,2,* and
Hanan Ali Henidi
3
1
Department of Pharmaceutical Sciences, College of Pharmacy, Princess Nourah bint Abdulrahman University, Riyadh P.O. Box 84428, Saudi Arabia
2
Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Helwan University, Ain Helwan, Cairo P.O. Box 11795, Egypt
3
Research Department, Health Sciences Research Center, Princess Nourah bint Abdulrahman University, Riyadh P.O. Box 84428, Saudi Arabia
*
Author to whom correspondence should be addressed.
Academic Editor: Ian R. Baxendale
Molbank 2022, 2022(1), M1352; https://doi.org/10.3390/M1352
Received: 15 February 2022 / Revised: 4 March 2022 / Accepted: 7 March 2022 / Published: 9 March 2022
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Abstract

This work describes the synthesis and the cytotoxic evaluation of thiophene and thienopyrimidine derivatives. The investigated compound was subjected to target prediction that indicated its high affinity to kinases and to Janus kinase 2 (JAK2) specifically. Molecular docking screening was performed on three different JAK2 proteins downloaded from the Protein Data Bank (PDB: 5AEP, 4C62 and 3ZMM). In vitro kinase inhibitory activity was evaluated and then compound cytotoxicity was performed on three different cancerous cell lines (HT-29, HepG-2, and MCF-7). Marked cytotoxic activity of the thienopyrimidine derivative against the HepG-2 cell line was demonstrated, reflected by its IC50 value of 8.001 ± 0.0445 μM, which is better than that of the reference standard (IC50 13.91 ± 2.170 μM). Pharmacokinetic studies revealed good well permeability and GI absorption with no violations against Lipinski’s rule. View Full-Text
Keywords: pyrimidines; thienopyrimidines; kinase enzyme; anticancer; JAK2 pyrimidines; thienopyrimidines; kinase enzyme; anticancer; JAK2
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MDPI and ACS Style

Elmongy, E.I.; Henidi, H.A. In Silico Evaluation of a Promising Key Intermediate Thieno [2,3-d] Pyrimidine Derivative with Expected JAK2 Kinase Inhibitory Activity. Molbank 2022, 2022, M1352. https://doi.org/10.3390/M1352

AMA Style

Elmongy EI, Henidi HA. In Silico Evaluation of a Promising Key Intermediate Thieno [2,3-d] Pyrimidine Derivative with Expected JAK2 Kinase Inhibitory Activity. Molbank. 2022; 2022(1):M1352. https://doi.org/10.3390/M1352

Chicago/Turabian Style

Elmongy, Elshaymaa I., and Hanan A. Henidi. 2022. "In Silico Evaluation of a Promising Key Intermediate Thieno [2,3-d] Pyrimidine Derivative with Expected JAK2 Kinase Inhibitory Activity" Molbank 2022, no. 1: M1352. https://doi.org/10.3390/M1352

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