Synthesis, Molecular Docking Studies and ADME Properties of Some New Pyrazolo[1,5-a]pyrimidines as Antimicrobial, and Anticancer Agents
Dweedar, H., Mahrous, H., Sorour, N., Abd El Ghany, K., Abdel Aziz, H. (2024). Synthesis, Molecular Docking Studies and ADME Properties of Some New Pyrazolo[1,5-a]pyrimidines as Antimicrobial, and Anticancer Agents. EKB Journal Management System, 67(6), 307-316. doi: 10.21608/ejchem.2023.246672.8840
Haytham Dweedar; Hoda Mahrous; Noha Sorour; Khalid Abd El Ghany; Hatem Abdel Aziz. "Synthesis, Molecular Docking Studies and ADME Properties of Some New Pyrazolo[1,5-a]pyrimidines as Antimicrobial, and Anticancer Agents". EKB Journal Management System, 67, 6, 2024, 307-316. doi: 10.21608/ejchem.2023.246672.8840
Dweedar, H., Mahrous, H., Sorour, N., Abd El Ghany, K., Abdel Aziz, H. (2024). 'Synthesis, Molecular Docking Studies and ADME Properties of Some New Pyrazolo[1,5-a]pyrimidines as Antimicrobial, and Anticancer Agents', EKB Journal Management System, 67(6), pp. 307-316. doi: 10.21608/ejchem.2023.246672.8840
Dweedar, H., Mahrous, H., Sorour, N., Abd El Ghany, K., Abdel Aziz, H. Synthesis, Molecular Docking Studies and ADME Properties of Some New Pyrazolo[1,5-a]pyrimidines as Antimicrobial, and Anticancer Agents. EKB Journal Management System, 2024; 67(6): 307-316. doi: 10.21608/ejchem.2023.246672.8840

Synthesis, Molecular Docking Studies and ADME Properties of Some New Pyrazolo[1,5-a]pyrimidines as Antimicrobial, and Anticancer Agents

Egyptian Journal of Chemistry
Volume 67, Issue 6, June 2024, Page 307-316  XML PDF (1012.37 K)
Document Type: Original Article
DOI: 10.21608/ejchem.2023.246672.8840
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Authors
Haytham Dweedar1; Hoda Mahrous1; Noha Sorour1; Khalid Abd El Ghany2; Hatem Abdel Aziz email orcid 3
1Industrial Biotechnology Department, Genetic Engineering and Biotechnology Research Institute (GEBRI), University of Sadat City, Egypt
2Microbiology department, Egyptian drug authority, Cairo, Egypt
3Applied Organic Chem, NRC
Abstract
New antibacterial and anticancer drugs are needed to protect global health. Purine anti-cancer analogs are structurally similar but act differently. In this study, a series of new pyrazolo[1,5-a]pyrimidines 5a-g, 9a-c and pyrazolo[3,4-b]pyridines 15a, b were synthesized to evaluate their in vitro antibacterial efficacy against various microbial species. Pyrazolo[1,5-a]pyrimidine derivatives 5a and 5g showed moderate antibacterial efficacy against Staphylococcus aureus and Bacillus subtilis. In vitro antitumor activity of 5a-g, 9a-c and 15a, b against Lung carcinoma (A-549), promyelocytic Leukemia (HL-60) and breast cancer MCF-7 showed that 5d exhibited significant anticancer activity towards A-549 with IC50 value = 7.19±0.34 µM when compared to cisplatin (IC50=7.48±0.56 µM). The molecular docking study of 5d showed good binding scores in the active site of CK2 and CDK9. The molecule's physicochemical, pharmacokinetic, and drug-like properties were assessed for the synthesized compounds using the SwissADME database. The molecular properties data showed that all compounds obey Veber rule with zero violations, indicating drug-likeliness.
Keywords
Pyrazolo[1,5-a]pyrimidine; Antimicrobial activity; Anticancer activity; A-549 cell line: Molecular docking
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