In Silico Docking Analysis of Phaleria macrocarpa Fruit Phytochemicals in Inhibiting SARS-CoV-2

Abstract

SARS-CoV-2 has caused significant global mortality, and while synthetic antivirals are used, their potential side effects highlight the need for safer natural alternatives. Phaleria macrocarpa contains antiviral flavonoids but remains underexplored against SARS-CoV-2. This study aimed to identify phytochemicals in P. macrocarpa fruit using GC-MS and phytochemical screening, evaluate their antiviral potential to inhibit SARS-CoV-2 through in silico docking, and assess their pharmacokinetic properties via SwissADME. Extraction was performed using maceration, followed by screening and GC-MS, which revealed flavonoids, terpenoids, phenolics, sterols, glycosides, and seven compounds, with only squalene showing antiviral activity. Thirteen compounds from databases were further analysed, yielding binding affinities ranging from -5.5 to -8.6 kcal/mol. Among these, sesamin, Mahkoside A, and Mahkoside B exhibited the strongest predicted binding interactions. These findings suggest P. macrocarpa phytochemicals may serve as natural alternatives to existing antiviral treatments, warranting further experimental validation.