In silico study of novel marine alkaloid jolynamine and other marine compounds via molecular docking, MM-GBSA binding energy prediction, ADMET evaluation, and molecular dynamics simulation

Abstract

In this research article bacterial (Escherichia coli and Pseudomonas aeruginosa) and fungal (Aspergillus niger and Candida albicans) enzymes are used for molecular docking of novel marine alkaloid jolynamine (10) and six marine natural compounds. Till date, no computational studies have been reported. In addition, MM/GBSA analysis is conducted for estimation of binding free energies. Furthermore, ADMET physicochemical properties were explored to understand the drug likeness property of compounds. In silico results showed that jolynamine (10) has more negative predicted binding energy among natural products. The ADMET profile of all compounds accepted the Lipinski rule and jolynamine also showed negative MM/GBSA binding free energy. Moreover, MD simulation was subjected to check structure stability. The outcomes of MD simulation of jolynamine (10) showed structure stability over 50 ns simulation. This study will hopefully facilitate the finding of other natural products and expedite the drug discovery process to screen drug like chemical compounds. © 2023 Informa UK Limited, trading as Taylor & Francis Group.