GAS CHROMATOGRAPHY-MASS SPECTROMETRY (GC-MS) ANALYSIS AND IN-SILICO EXPLORATION OF ANTI-SARS COV-19 POTENTIAL OF Bryophyllum pinnatum

COVID-19 is an infectious disease caused by the SARS-CoV-2 virus, which triggered a global pandemic in 2019. Phytochemicals such as diosmin and quercetin, which are present in and/or structurally similar to compounds found in Bryophyllum pinnatum, have demonstrated antiviral and anti-inflammatory effects against SARS-CoV-2 in preclinical and in silico studies and remain promising candidates for further drug development. This study aims to explore the anti-SARS-CoV-2 potential of compounds in Bryophyllum pinnatum using GC-MS and in silico methods. Ninety-nine phytochemicals from Bryophyllum pinnatum (38 isolated compounds from literature and 61 from GC-MS analysis of extracts) were evaluated. The 3D structure of the SARS-CoV-2 spike RBD/ACE2 B0AT1 protein complex (PDB ID: 6M17) was retrieved from the Protein Data Bank and prepared by removing water molecules and non-standard residues, adding hydrogen atoms using BIOVIA Discovery Studio. The compounds’ 3D structures were retrieved from the PubChem database. Each compound was docked against the spike RBD/ACE2 complex. Physicochemical, pharmacokinetic (ADME), and toxicological properties were assessed using the SwissADME and ProTox II webservers. Thirty-four phytochemicals, including two identified via GC-MS, exhibited binding affinities below –6.8 kcal/mol. Kaempferitrin showed the highest affinity (–10 kcal/mol), followed by diosmin (–9.5 kcal/mol). Post-docking and ADMET analyses indicated that some of these compounds possess favourable ADME profiles and acceptable toxicity. Bryophyllum pinnatum shows selective anti-SARS-CoV-2 potential. Taraxasterol and taraxerol displayed favorable binding and safety profiles, whereas kaempferitrin, diosmin, and bersaldegenin orthoacetate, despite stronger binding, may be limited by toxicity and warrant further optimization.