PHYTOCONSTITUENTS

The outbreak of COVID-19, caused by SARS-CoV-2, has created an urgent need for new and more effective antiviral agents, particularly those derived from natural sources. Andrographis paniculata (Burm.f.) Nees (Acanthaceae), commonly known as the King of bitters, is a medicinal plant valued for its antiviral and immunomodulatory properties. This study aimed to investigate the therapeutic potential of phytochemicals from Andrographis paniculata as inhibitors of the SARS-CoV-2 virus (PDB ID:7BV2) using molecular docking and ADMET predictions. The 3D structure of the SARS-CoV-2 protein was obtained from the RCSB PDB. Amino acids at the binding site of the protein were identified using PLIP. The protein was prepared for docking in BIOVIA Discovery Studio. Phytochemicals isolated from the plant and identified using GC-MS were downloaded from PubChem as SDF files and imported into PyRx for molecular docking. Post-docking interaction was analysed in BIOVIA Discovery Studio. The ADMET predictions of the phytochemicals were done using the Swiss ADME web server and ProTox-3.0. Molecular docking results from 90 isolated compounds and 23 compounds from GC-MS analysis revealed 27 isolated compounds with a binding affinity range of -6.9 to -8.5 kcal/mol against the target protein, as compared to the standard drug (Remdesivir Triphosphate) and co-crystallized ligand (F86) with binding affinities of -7.7 and -6.8 kcal/mol, respectively. These 27 compounds were selected for post-docking analysis and ADMET profiling. Andrographis paniculata (Burm.f.) Nees (Acanthaceae) possesses phytoconstituents with potential inhibitory activity against the SARS-CoV-2 protein. Methyl 3,4-dicaffeoylquinate, identified as the top compound, along with 5-Hydroxy-7,2',6'-trimethoxyflavone, 5,7,2',6'- Tetrahydroxyflavone, and Apigenin showed good absorption, distribution, metabolism, elimination (ADME), and a comparatively safe toxicity profile. Therefore, further experimental validation is required to confirm their therapeutic potential as antiviral agents against SARS-CoV-2

Colorectal cancer (CRC) remains a major global health challenge characterized by high incidence and mortality rates. Emerging evidence supports the use of plant-derived bioactive compounds as promising agents in cancer therapeutics. This study aimed to assess the anticancer potential of phytoconstituents from Moringa oleifera, Olea europaea, Brassica oleracea, and Vitis vinifera against key colorectal cancer protein targets using in silico methods. Phytochemical constituents from these plants were compiled from literature and chemical databases, with their three-dimensional structures retrieved from PubChem. Target proteins implicated in colorectal carcinogenesis, including Human Thymidylate Synthase enzyme, 1HVY, and epidermal growth factor receptor (EGFR), 1XKK, were prepared for docking using Biovia discovery studio. Molecular docking simulations were performed with AutoDock Vina in PyRx, evaluating binding affinities and ligand interactions at active sites. Post-docking analysis and ADMET predictions were done using Biovia discovery studio and ADMETLAB, respectively.