Phytochemical Profiling of Borassus flabellifer Haustorium and its Potential Role in Combating COVID-19-Associated Encephalopathy: A Computational Perspective

Abstract

Background: In response to the global outbreak of SARS-CoV-2, researchers have been conducting extensive investigations into potential drug candidates for combating coronavirus infections. One such focus has been on the ethanolic extract of Borassus flabellifer haustorium. While various components of Borassus flabellifer have been explored for their pharmaceutical applications, the potential of the haustorium remains relatively unexplored in this context. Objective: This study aimed to assess the phytocompounds from Borassus flabellifer haustorium using GC MS analysis, evaluate their drug-likeness properties, and perform molecular docking against crucial proteins involved in SARS-CoV-2 infection, namely the Main protease (6LU7), Spike trimer (7AD1), and ACE2 receptor (1R42). The goal was to identify promising compounds with good binding affinity as potential candidates for preventing coronavirus infection. Methods: The ethanolic extract of Borassus flabellifer haustorium underwent GC-MS analysis to identify phytocompounds. Drug-likeness properties of screened compounds were assessed using the Swiss ADME, followed by molecular docking against COVID-19 protein targets using PyRx. Results: The phytocompounds from Borassus flabellifer haustorium namely Phenanthro[1,2-b]furan10,11-dione, 6,7,8,9-tetrahydro-1,6,6-trimethyl-, Ethanone, 1-phenyl-2-(4,5-diphenyl-2- imidazolylthio)-, and Thiazolo[3.2-a]benzimidazol-3(2H)-one, 2-(4-acetoxybenzylideno)-, exhibit binding affinities of -7.3, -8.8, and -7.3 for the Main protease, -8, -8.5, and -9.2 for the Spike protein, and -8, -8.1, and -7.9 for the ACE2 receptor, respectively exhibited favourable interactions with COVID-19 protein targets. This suggests their potential as promising drug candidates for preventing coronavirus infection. Despite limited previous exploration, the haustorium emerges as a rich source of such candidates. Conclusion: The study underscores the significance of investigating the haustorium of Borassus flabellifer identified in this study holds promise as a potential breakthrough treatment for COVID19-associated disease and the need for further investigations and experimental studies is warranted to validate these findings.