医薬品化学

A series of new thieno[2,3-d]pyrimidin-4(3H)-one derivatives were synthesized. The newly synthesized compounds were characterized by IR, ¹H NMR, ¹³C NMR and mass spectral data. All the newly synthesized thieno[2,3-d]pyrimidin-4(3H)-one derivatives were screened for antibacterial activity against Staphylococcus aureus, Bacillus subtilis (gram positive bacteria), Escherichia coli, Pseudomonas aeruginosa (gram negative bacteria) and antifungal activity was carried out against Candida albicans and Aspergillus niger.

This work presents the results of a study of the global and local chemical reactivity of the antineoplastic Elisidepsin and Plitidepsin marine drugs based on the calculation of descriptors coming from Conceptual DFT for their consideration as a tool to explain the molecular interactions, and as a useful complement to those approximations based on Molecular Docking. The knowledge of the values of the global and local descriptors of the molecular reactivity of the Elisidepsin and Plitidepsin molecules obtained through our proposed methodology could be useful in the development of new drugs based on these compound or some analogs relying in the chemical interaction between these peptides and their biological receptors of protein kind. It can be concluded that the Conceptual DFT approximation to the global and local chemical reactivity based on the descriptors can provide interesting information for the consideration of both molecules a potential drugs. This is complemented with a study on AGEs inhibition by comparison with the usual molecular systems considered for that task. Finally, the bioactivity scores for Elisidepsin and Plitidepsin are predicted by considering similarity searches of compounds with structures that can be compared to those that are being studied whose pharmacological properties are well known.