EVALUATION OF PHYTOCONSTITUENSTS FROM CASSIA TORA BY MOLECULAR DOCKING APPROACH

Abstract

One kind of cancer that starts in the cells of the breast tissues is called breast cancer. The compounds from the medicinal plant C. tora were utilised in this in silico investigation. The interactions of six distinct ligands with the human epidermal growth factor 2 (HER2) protein (PDB ID: 3pp0) were assessed in this investigation. Kaempferol, Rubrofusarin, Obtusin, Physcion, Crysophanol, and Brassinolide are among the ligands. Cassia tora kaempferol demonstrated a binding energy of -8.7 kcal/mol, respectively. Ala 751, Glu 770, Met 774, Phe 864, Thr 852, Thr 798, Val 734, Lys 753, Asn 850, Leu 726, Leu 796, Leu 852, and Gln 799 are all closely linked to kaempferol on the receptor's active site. The residue interacted with kaempferol, demonstrating its superior inhibitory capacity. The substances that have an anti-ulcerative action attach to the receptor as native ligands because they have the lowest binding energy. Consequently, Cassia tora's kaempferol results in a better ligand-receptor complex structure.