Molecular geometry optimization of Acidifiers and Acidulants in bioactive phytochemicals present in Ethanol leaf extract of Chromolaena odorata and Costus afer sterm

Abstract

Molecular geometry optimization of Acidifiers and Acidulants in bioactive phytochemicals present in Ethanol leaf extract of Chromolaena odorata and costus afer stem was studied. The active phytochemicals, hexadecanoic acid ethyl ester, from the ethanol leaf extract of C. odorata and 10,12-nonacosadiynoic acid from stem of C. afer were studied using ArgusLab 4.0.1 software. Minimization was performed with semi-empirical Austin Model 1 (AM1) parameterization. The minimum potential energy was calculated by using geometry convergence function in ArgusLab software. Surfaces were created to visualize the highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO) and electrostatic potential mapped on electron density surface. The minimum potential energy was calculated for drug receptor interaction through the geometry convergence map. The geometry optimized energy for hexadecanoic acid ethyl ester and 10,12-nonacosadiynoic acid were -106.5332069610 and -157.470270 au respectively. These were the best feasible position for hexadecanoic acid ethyl ester and 10,12-nonacosadiynoic acid to act as acidifier and acidulant.