An in silico annotated drug discovery interactive approach for the depletion of tumor-associated macrophages by a computer-aided designed canditate druggable Toll-like receptor (Pam2IDG) peptide-domain targeted by a pharmacophoric mimetic agonistic agent.

It has been previosuly reported that lipopeptides can be used to elicit cytotoxic T lymphocyte (CTL) responses against viral diseases and cancer. In previous scientific projects, it has also been determined that mono-palmitoylated peptides can enhance anti-tumor responses in the absence of adjuvant activity. To investigate whether di-palmitoylated peptides with TLR2 agonist activity are able to induce anti-tumor immunity, it was previously synthesized a di-palmitic acid-conjugated long peptide that contains a murine CTL epitope of HPV E749-57 (Pam2IDG). As a result we discovered for the first time the GENEA-Tollarepomir-5579, a Toll-like receptor agonist-conjugated peptide-mimetic pharmacophoric multi-targeted agent utilizing admetSAR: a comprehensive source and free tool for assessment of chemical ADMET properties based on a GRID-based three-dimensional pharmacophore on KLAPpharm within a novel BiogenetoligandorolTM basedKNIME-TDkit-CDK chemicalinformatic approach for conserved pharmacophore elucidation via a data mining analysis.