Molecular design study, synthesis, and applications of novel minoxidil derivatives

In this study, 20 minoxidil derivatives are designed by using ChemDraw software, optimized with Chem3D. The energy is minimized by using Gaussian 09 with quantum mechanical treatment. The optimized structures are used as input (ligands) for Swissdock. Two cancers are selected to test the efficacy of compounds against it. In these cancers, we hypothesize that certain recognized proteins interact with the compounds causing inhibition of cancer. The proteins are 2R3J and 2IOG. binding affinity (∆G) are calculated. The top four derivatives against every proteins are selected. In total, ∆G-Calculations indicated that compound C1 has the highest inhibitory activity against mammary gland breast cancer with (ΔG = − 6.138). C4 has the highest inhibitory activity against colorectal carcinoma with (ΔG = − 6.992). Measurements of HOMO, LUMO, and GAP indicate that molecules tend to behave more like acids than bases and have high kinetic activity but limited stability. All compounds obeyed Lipinski's rule according to ADMET prediction. The biological activity of compound C1 is (19.15 ± 1.01) against mammary gland breast cancer. C4 is (14.32±1.10) against colorectal carcinoma. These results demonstrate the potential of the synthesized compounds to act as anticancer drugs against these strains by inhibiting or deactivating the target proteins.