Insecticides play an important role in agricultural production, but misuse and resistance by pests make insecticides ineffective and harmful to the environment. Needing new substances that are less environmentally friendly but effective in fighting pests. In this context arises methylcytisine, an alkaloid that has nematicidal activity extracted in the roots of plants of genus Thermopsis. Thus, the present work aimed to characterize methylcytisine in silico as the initial step of molecular docking studies to test the biological potential. The molecular structure characterized using the classic force field MMFF94, obtaining the potential energy, the dipole moment, the bonding angles, the torsion, the bonding lengths and the surface representation of Van der Waals. This paper is an initial step for future studies of semi-empirical molecular modeling and molecular docking.
Francisco Nithael Melo Lucio, Emanuelle Machado Marinho, Márcia Machado Marinho, Emmanuel Silva Marinho. Characterization of the natural insecticide methylcytisine: An in silico study using classic force field. International Journal of Advanced Engineering and Technology, Volume 3, Issue 3, 2019, Pages 98-101