MOLECULAR DOCKING

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.

Migraine is defined as a primary headache disorder characterized by recurrent attacks of moderate to severe headache, typically unilateral and pulsating in nature, lasting between 4 and 72 hours, and commonly accompanied by nausea, vomiting, photophobia and phonophobia. Current migraine treatments are effective but often limited by side effects, high costs, and the risk of medication-overuse headaches. Adverse effects such as vasoconstriction in cardiovascular patients, sedation from ditan, and the metabolic or teratogenic risks of some preventive agents restrict their broader use. These challenges highlight the need for safer, multi-targeted therapies and new compounds that act on established migraine targets like CGRP and 5-HT receptors. This study aims to use in-silico methods to assess the potential anti-migraine activity of phytoconstituents derived from Crassocephalum crepidioides, Nigella sativa, Petasites hybridus and Tanacetum parthenium. Phytoconstituents (493) present in these plants were obtained from literature sources, their 3D SDF structures were downloaded from PubChem. The protein targets: Serotonin 5-HT₁B (6G79), 5-HT₁D (7E32), 5-HT₁F (7EXD) and CGRP (63EY) receptor were obtained from Protein data bank and prepared using BIOVIA Discovery Studio 2020 and PYMOL. Molecular docking, post-docking analysis and ADMET profiling were done using PyRx, BIOVIA discovery studio 2020 and ADMETlab 3.0 web server respectively. Fourteen (14) phytoconstituents present in rassocephalum crepidioides, twenty four (24) phytoconstituents present in Nigella sativa, forty three (43) phytoconstituents present in Petasites hybridus, and thirty nine (39) phytoconstituents present in Tanacetum parthenium had binding affinity comparable to their reference drugs in the range of -6.9 to -11 kcal/mol. ADMET profiling of the phytoconstituents showed good oral bioavailability, and an overall balanced toxicity profile suggesting acceptable safety. These findings suggest that certain phytoconstituents from the selected plants may possess potential anti-migraine activity against key migraine-associated targets