Molecular Docking of Phytomolecules of Grain Amaranth (Amaranthus hypochondriacus) with AKR1C3 Protein Involved in Prostate Cancer in Human Beings

Abstract

aims: To know capability of phytomolecules (alpha-tocopherol, squalene, phytol) in grain Amaranth as drug candidate against AKR1C3 protein, responsible for prostate cancer. background: Amaranth is a pseudocereal, filled with medicinal properties, so for validation in initial stage, docking is cost effective and time saving approach with reliable outcomes. objective: Evaluation of grain Amaranth phytomolecules (alpha-tocopherol, squalene, phytol) as potential compounds against dreadful disease like prostate cancer. method: To evaluation capabilities of alpha-tocopherol, squalene, phytol as drug candidate first they screened for drug-likeliness caharcter along with ADME properties and anti-cancerous characteristics, SWISS-ADME, pkCSM, pass program was utilized for this purpose. second step was, to prepare individual ligand and protein to interaction with the suitable software like BIOVIA. third step was, perform interaction between individual ligand and protein with the assistance of Auto DOCK vina. result: Results were satisfactory, every ligand exhibited significantly and effective bonding with target protein AKR1C3. highest interaction was exhibited by alpha-tocopherol (-9.8 KCal/mol) followed by squalene (-8.9 KCal/mol) subsequently phytol (7.4 KCal/mol). reference drug relugolix showed -7.0 KCal/mol binding energy with target protein AKR1C3. conclusion: docking is an approach to analysis interaction between two molecules. it is cost effective, time saving method to approve a compound as possible drug candidate in initial stage. All three ligands alpha-tocopherol, squalene, phytol showed more and signifacnt interaction with target protein AKR1C3 comparison to reference drug relugolix. so this study can further use in in-vivo study to get more confirmation other: NA