In-silico studies of haematological effects of Corchorus olitorius Leaf Phytochemicals
Abstract
Abstract This study investigated the theoretical effects of selected phytochemicals from Corchorus olitorius leaves on haematological-related targets using an integrated computational approach involving density functional theory (DFT), molecular docking, global reactivity descriptors, and ADMET prediction. Major bioactive compounds including caffeic acid, kaempferol, chlorogenic acid, and quercetin were evaluated against catalase (PDB ID: 1DBG), erythropoietin receptor (PDB ID: 1ERN), and hemoglobin (PDB ID: 1A3N), using erythropoietin as a reference compound. Geometry optimization confirmed stable molecular conformations suitable for quantum chemical analysis. Frontier molecular orbital analysis showed caffeic acid possessed the lowest HOMO–LUMO energy gap (2.868 eV), indicating high chemical reactivity, while quercetin exhibited the highest energy gap (8.176 eV), suggesting greater kinetic stability. Global reactivity descriptor analysis further revealed that caffeic and chlorogenic acids had the highest softness and electrophilicity, supporting favorable electron transfer potential and possible antioxidant activity. Molecular docking results demonstrated strong binding affinities of kaempferol and quercetin toward the studied protein targets, with kaempferol showing the highest affinity against catalase (− 10.0 kcal/mol) and quercetin showing the strongest interaction with hemoglobin (− 8.0 kcal/mol) and erythropoietin receptor (− 6.9 kcal/mol). QSAR results demonstrated…
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