Potency of Bisindoles from Caulerpa racemosa in Handling Diabetes-Related Complications: In silico ADMET Properties and Molecular Docking Simulations

Abstract

Diabetes mellitus and its complications are among the primary causes of death and disability. Retinopathy, cardiovascular disease, and neuropathy develop progressively with prolonged hyperglycemia. Finding an effective and secure drug with fewer side effects to handle diabetes-related complications is necessary. Numerous scientists are launching new initiatives to investigate plant sources, which are known to contain a vast array of active agents. An edible marine algae, Caulerpa racemosa, was reported to have bioactivities including antidiabetes, anti-inflammatory and neuroprotective. Consequently, the current study was conducted to investigate bisindoles from Caulerpa racemosa using in silico method. Five bisindoles such as caulerpin, caulersin, racemosin A, racemosin B and racemosin C were selected to be anticipated their interaction binding mode and interaction energies toward protein targets associated with NF−κB such as TAK1 (7NTI), NIK (4IDV) and MMP−9 (4H3X) using AutoDock Vina integrated with Chimera, while their predicted ADMET were proceeded using web tool pkCSM. The result indicated that caulerpin all the compounds were predicted to interact molecularly with amino acids surrounding the binding site of protein targets. indicating the most favorable interaction with targets Predicted pharmakokinetics showed that most of the compounds meet the minimum standard parameters in ADMET properties. The findings suggested that bisindoles contained in Caulerpa racemosa might potentially to be used in treatment of diabetes-related complications