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Introduction
Pyrimidine derivatives constitute a significant and strange class of heterocyclic drugs, widely recognized in both synthetic organic chemistry and pharmaceutical chemistry. Furthermore, because heterocycles are present in the RNA and/or DNA framework, pyrimidine derivatives have accumulated more attention1. Pyrimidine-structured heterocyclic compounds demonstrate an extensive array of biological activities, including anti-proliferative 2, antiviral 3, anticancer 4, anti-inflammatory 5, antibacterial 6, antifungal 7, and anti-tubercular qualities 8. Furthermore, thiamine, riboflavin, barbitone, and folic acid are among the vitamins that contain the pyrimidine ring 9. Antimetabolic pyrimidine Antineoplastic Medicines are well known for their comparable mode of action 10. When these substances get into cells, they change into biological nucleotides because of an enzyme response in the pyrimidine metanolic pathway. To sum up, these processes can result in metabolites that block one or more enzymes involved in the production of DNA. This has the potential to induce apoptosis and destroy DNA 11.
Apart from their fundamental role in DNA and RNA, pyrimidine pharmacophores are widely used in chemistry and pharmacology to make antibiotics, antibacterial agents, heart-rate medications, agrochemicals, and veterinary goods 12. Analogues of pyrimidine that have been demonstrated to be antagonistic, anti-parkinsonian, anti-conceptive, and inhibitors of platelet aggregation were found to be present in these derivatives (Figure 1) 13.
In silico screening refers to the computational stimulation process that aids in identifying compounds with a high probability of binding to therapeutic targets. We can now predict how a substance will behave in cells or throughout our body thanks to computational models that simulate biological processes and environments. These computational models emulate biological processes and environments, enabling us to predict how a compound behaves within cells or in the environment 14. Molecular docking predicts the intermolecular complex formed between a drug and a receptor or enzyme, offering valuable insights into potential biological activities. Using scoring functions, it evaluates the binding affinity, predicts the binding strength, and estimates the energy of the resulting complex 15. It has become a widely adopted approach for virtual screening to optimise lead compounds 16, 17. It is principally employed in the precise estimation...