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  3. Synthesis, biological and molecular docking studies of pyrimidine-derived bioactive Schiff bases

Synthesis, biological and molecular docking studies of pyrimidine-derived bioactive Schiff bases

  • Bioorg Chem. 2023 Nov:140:106822. doi: 10.1016/j.bioorg.2023.106822.
Saira Manzoor 1,  Rana Adnan Tahir 2,  Muhammad Adnan Younis 3,  Wen-Li Cao 4,  Qamar-Un-Nisa Tariq 4,  Amjad Ali 5,  Naushad Ahmad 6,  Chuntian Qiu 7,  Bingbing Tian 8,  Jian-Guo Zhang 4
Affiliations

Affiliations

  • 1 International Collaborative Laboratory of 2D Materials for Optoelectronics Science and Technology of Ministry of Education, Institute of Microscale Optoelectronics, Shenzhen University, Shenzhen 518060, China; State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081, China.
  • 2 Department of Biosciences, COMSATS University Islamabad, Sahiwal Campus, Sahiwal, Pakistan.
  • 3 International Collaborative Laboratory of 2D Materials for Optoelectronics Science and Technology of Ministry of Education, Institute of Microscale Optoelectronics, Shenzhen University, Shenzhen 518060, China. Electronic address: [email protected].
  • 4 State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081, China.
  • 5 Institute of chemistry, University of Silesia, Szkolna 9, 40-600 Katowice, Poland.
  • 6 Department of Chemistry, College of Science, King Saud University, Riyadh 11451, Saudi Arabia.
  • 7 International Collaborative Laboratory of 2D Materials for Optoelectronics Science and Technology of Ministry of Education, Institute of Microscale Optoelectronics, Shenzhen University, Shenzhen 518060, China; ZJU-Hangzhou Global Scientific and Technological Innovation Center, Hangzhou 311215, China.
  • 8 International Collaborative Laboratory of 2D Materials for Optoelectronics Science and Technology of Ministry of Education, Institute of Microscale Optoelectronics, Shenzhen University, Shenzhen 518060, China. Electronic address: [email protected].
PMID: 37666111 DOI: 10.1016/j.bioorg.2023.106822
Abstract

Pyrimidine which is an important constituent of the genetic material of deoxyribonucleic acid, is identified with a large number of biological activities. Based on this, pyrimidine-derived Schiff bases (1-6) of hydroxy-1-naphthaldehyde were synthesized by using the condensation method. In addition, the molecular docking studies against Topoisomerase II DNA gyrase, human hematopoietic cell kinase, urate oxidase from Aspergillus flavus, and cyclin-dependent kinase 8 to explore the Antibacterial, antioxidant, Antifungal, and Anticancer properties respectively and binding affinities through bioinformatics approaches to determine the interaction among active molecules with the receptor. Hence, the computational docking analyses identified that all synthesized pyrimidine Schiff bases (1-6) are active and exhibited better binding affinities as compared to the standard drugs. Furthermore, all the prepared Materials were characterized by using nuclear magnetic resonance, infrared, and elemental analysis. Additionally, the phase-transition and thermal decomposition temperatures were determined by differential scanning calorimetry and thermo-gravimetric analysis measurements. Moreover, the structures of pyrimidine-derived Schiff bases 1, 2, 3, 4, and 5 were also confirmed by the X-ray single-crystal diffraction technique. The pyrimidine-derived Schiff bases 5 possess significant Antibacterial, antioxidant, Antifungal, and Anticancer agent properties which confirms its promising biological activities over standard drugs.

Keywords

Anticancer; Bioinformatics; Molecular docking; Pyrimidine; Schiff bases; Thermal analysis.

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