TY - JOUR ID - 157817 TI - In silico pharmacokinetic analysis of Morinda citrifolia phytochemicals and their potential antagonistic effect on prostatic carcinoma proteins JO - DYSONA - Life Science JA - DLS LA - en SN - AU - Patil, Pratiksha AU - Shah, Dr Nisha AD - Department of Life Sciences, University of Mumbai, Vidya Nagari, Kalina, Santacruz (E), Mumbai-400098, India Y1 - 2022 PY - 2022 VL - 3 IS - 2 SP - 83 EP - 96 KW - Morinda citrifolia KW - In Silico KW - pharmacokinetics KW - Prostate Cancer KW - Prostate-Specific Antigen KW - Androgen Receptor DO - 10.30493/dls.2022.351879 N2 - Prostate carcinoma (PCA) is amongst the most prevalent types of cancer and the underlying cause of death in males across the globe. Despite various restorative advancements, cancer remains an incurable disease. Recent research has emphasised the chemo-preventive effects of phytonutrients and their ability to prevent malignancy. This study aims to identify the potential antagonistic affinity of phytochemicals present in M. citrifolia L. against PCA. Six inhibitory phytochemicals were analysed against human androgen receptors (PDB: 3RLJ, 5T8J, 5VO4) and prostate-specific antigens (PDB: 2ZCH, 2ZCK, 2ZCL). The ADME/T properties of the selected ligands were analysed using in silico methods (SwissADME). The ligands' affinity for a targeted protein was predicted by utilising online molecular-docking tools—Swiss Dock and UCSF Chimera. The in silico research results reported that among the 6 small molecules, Oleic acid showed a high-affinity LBD with PSA enzymes with active site chain A (auth P) (2ZCK: -8.41kJ/mol, 2ZCL: -8.27 kJ/mol) whereas, Alizarin, Lauric acid, and Morindone showed high-affinity LBD with AR active site chain A; PDB codes 3RLJ with ΔG values (-7.92kJ/mol, -7.95kJ/mol, and -7.90kJ/mol) respectively. This data hints that researchers can probably conduct further studies with this ADME/T rule and validate a potent molecule through other screening tests and clinical trials. UR - https://life.dysona.org/article_157817.html L1 - https://life.dysona.org/article_157817_265666fd3955f4326b47338c0e0b1021.pdf ER -