Biology

Identification (biology)

Surgery

T cell

Biochemistry

Botany

Computational biology

Stereochemistry

Cytotoxicity

Immunology

Combinatorial chemistry

Immune system

Structure–activity relationship

Chlorambucil

In vitro

Cyclophosphamide

Quantitative structure–activity relationship

Pharmacophore

Computational chemistry

Chemotherapy

Medicine

Chemistry

Jurkat cells

Journal of Molecular Structure

In the present study, we investigated the cytotoxic activity of three compounds prepared starting from amino acids. These derivatives were evaluated for their in vitro antitumor activity against human cell lines (PRI, K562 and JURKAT). Their cytotoxicity was also evaluated at different concentrations on several cell lines. On the other hand, DFT calculation has been used to analyze the electronic and geometric characteristics. The HOMO, LUMO and gap energies were also deduced for the stable structure for each compound. These results will be correlated with the experimental values. The bioinformatic POM (Petra/Osiris/Molinspiration) analyses of the relative cytotoxicity of these derivatives are reported in comparison to Chlorambucil.

Synthesis, DFT and POM analyses of cytotoxicity activity of α-amidophosphonates derivatives: Identification of potential antiviral O,O-pharmacophore site