Virtual assessment of imperata cylindrica root’s bioactive compounds as a potential inhibitor for alpha-glucosidase: The study of tengger tribe’s medicinal plant

Abstract

One common clinical sign of type 2 diabetes mellitus is a high level of glucose in the blood. This condition leads to a worsen outcome for the patient and is often followed by a complication. Thus, the strategy to prevent this adverse effect is to inhibit alpha-glucosidase activity, which was known as enzymes that convert carbohydrates into glucose. Indonesia, as a mega biodiversity country, has multiple type of medicinal plants that are used to ameliorate diseases. Tengger tribe, one of ethnic group of Javanese which live in eastern Java, has a local wisdom related to the medicinal plants. The present study aimed to virtually assess one of Tengger Tribe medicinal plants called Imperata cylindrica as an anti-diabetic agent. Virtual screening was performed to evaluate the bioactive compounds. Several indicators were measured, such as the minimum baseline for drug-like compounds candidate, binding affinity scores, chemicals interaction pattern, and residual amino acid between the ligand and the target protein. According to our findings, numerous bioactive compounds such as 5-methoxyflavone, 6-hydroxy-5-methoxyflavone, 7-hydroxy-4-methoxy-5-methylcoumarin, and Siderin have potency as drug-like compound and have higher binding affinity to the alpha glucosidase as target protein compared with Miglitol as a control drug for alpha-glucosidase. From this computational prediction, the future in vitro and in vivo study to evaluate 5-methoxyflavone, 6-hydroxy-5-methoxyflavone, 7-hydroxy-4-methoxy-5-methylcoumarin, and Siderin anti-diabetic effect against alpha-glucosidase is necessary.