Identification of compounds from Zingiber officinale as Novel Inhibitor for Dengue DEN2 NS2B/NS3 Serine Protease through Molecular Docking and DFT approaches

Abstract

Dengue virus (DENV) is one type of virus belongs to the Flavivirus family that can be transmitted through mosquito bites. Infection with the dengue virus can cause different febrile symptoms, such as dengue fever (DD) and dengue haemorrhagic fever (DHF), with or without shock. The purpose of this study is to obtain a new compound from Zingiber officinale that is expected to have potential bioactivity against DENV-2 NS2B/NS3 serine protease. A computational approach was applied in this study; which began with docking of compounds into protein targets, followed by density functional theory, drug-likeness, and ADMET analysis. According to the calculation, it was determined that compound 9 has binding interactions with the active triad through amino acids His51, Asp75, and Ser135. Additionally, drug-likeness and ADMET analysis for compound 9 showed that it has optimal lipophilicity and, when administered orally, can achieve good bioavailability. It is indicated that compound 9 can be used as a promising and potential inhibitor for DENV-2 NS2B/NS3 serine protease.