Search and analysis of information on porphyrin-like structures for the design of new compounds.

In the Bidiuam, PubMed, SciHub, Elvesier, Academic Search Complete, Google Scholar and CAS-SciFinder databases, information reported on porphyrin-type compounds with anticancer and bactericidal activity was sought, to analyze it and obtain the molecular descriptors using the free ChemDes web platform. The calculated descriptors belong to the subprograms: PaDel, BlueDesc, RDkit and Pybel. The Build QSAR program was used to build and analyze QSAR models containing from one to six descriptors. Data were analyzed with cell lines HCT-116, HeLa, MCF-7 and MDA-MB-231, as well as with reported biological activity against Escherichia coli, Staphylococcus aureus and Pseudomonas aeruginosa bacteria. An evaluation of the model was carried out through internal cross-validation with the Leave-One-Out (LOO) method, with a Q² > 0.5 and that the difference of R²-Q² was ≤ 0.3. QSAR models with R² close to 1 and Q² > 0.5 were obtained; mainly on HeLa and HCT-116 cell lines, as well as models for bactericidal activity against E. coli and P. aeruginosa were obtained. From these models, 20 new porphyrin derivatives were designed, both with a pyrrole core and using their furan and thiophene bioisosteres. For each model, these compounds were predicted to have very good anticancer and bactericidal activity. Therefore, the synthesis of these compounds is being carried out to evaluate their biological activity.