Open AccessVirtual screaning of anticancer efficacy of phloretin against apoptotic targets – An In Silico molecular docking study
Author(s) -
Thangavelu Ranjanamala,
Vanmathiselvi Krishanan,
Ramanatha Shreemaya,
Sundarajan Nagarajan Rajeswari,
Casimeer C. Sangeetha,
Alaa Yousef Ghidan,
Fatima Yousel Ghidan
Publication year - 2021
Publication title -
journal of phytology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.137
H-Index - 2
ISSN - 2075-6240
DOI - 10.25081/jp.2021.v13.7268
Subject(s) - phloretin , docking (animal) , chemistry , biochemistry , cancer cell , lipinski's rule of five , in silico , pharmacology , cancer , biology , medicine , nursing , gene , genetics
Recent advances demonstrate phytochemicals to be a potent anticancer therapeutic agent as various anti-cancer targets. This study depicts the anti-cancer potential against certain crucial common cancer targets leading to cancer cell proliferation and survival. The main objective of this study is to study the anti-cancer potential of phloretin against certain cancer targets. Ligand analysis was performed and Phloretin was chosen as the experimental ligand and Bcl-2, NF Kappa B, Carbonic anhydrase I (CA-1), Inducible Nitric Oxide Synthase (iNOS), Endothelial Nitric oxide synthase (eNOS), Caspase 3, and Caspase 9 proteins were chosen as targets. Induced fit molecular docking was performed by the use of Glide 6.5 software (Schrodinger - 2015). The docked poses were further evaluated based on binding energy, Conformational changes, and the amino acid residues involved in the protein-ligand interaction. The docking results depicted that phloretin showed notable binding affinity especially with carbonic anhydrase I, ENOS, and INOS. It also showcased significant potential against Caspase 3 and NF Kappa, thereby showing its potential as an effective anti-cancer therapeutics. During this study, the Inhibitory potential of Phloretin was studied as a result of this molecular docking study. This Insilico study revealed the binding efficiency of phloretin against the aforementioned targets. In vitro analysis is required for further validation of this data.