Analysis of Schleicheraoleosa as bioactive potential compounds using in silico method

Authors: Novian DR, Hasanah Q
Publication: EJMCM
Software: ADMET Predictor®


Schleicheraoleosa is a traditional medicinal plant in Indonesia. The properties of bioactive compounds such as caomarin, flavonoid, terpenoid, steroid, and phytosterol found in these plants indicate that they have the potential for medicinal plants. Moreover, this study aim is to investigate the potential bioactive compound of Schleicheraoleosa that can function as antimicrobial using the methods of approach in silico. In this research a pharmacological effect test involving absorption, distribution, metabolism, and excretion (ADME) and toxicity of a bioactive compound from Schleicheraoleosa was conducted. ADME effect and toxicity analysis came with a web method based on aplication FAF-Drug4 and ligan’s interaction with receptors in analysis use the docking method. The bioactive flavonoid and the terpenoid compound of Schleicheraoleosahas the potential as new antimicrobial drug compound. The flavonoid and terpenoid compound both have MW: 3600.31, 336.47; LogP: 2.79, 3.4; tPSA: 118.59, 80.59; HBD: 3, 3; HBA: 8, 4; Solubility: reduce solubility and good solubility; Veber rule: good, good, egan rule: good, good; 4/400: good, good; 3/75: good, warning; And both have no deviation from the five Lipinski rules. While the affinity energy of the flavonoid and the terpenoid is as big as -9.3 kcal/mol and -14.1 kcal/mol

By Dede Rival Novian, Qomariah Hasanah