Mukund DW,
Natarajan. K,
Vineeth Chandy,
- Research Scholar, Dept. of Pharmaceutical Biotechnology, T. John College of Pharmacy Karnataka, India
- Associate Professor, Dept. of Pharmaceutical Biotechnology, T. John College of Pharmacy Karnataka, India
- Principal, Dept. of Pharmaceutical Biotechnology, T. John College of Pharmacy Karnataka, India
Abstract
Background: Cancer’s high death rates are mainly due to, drug resistance and unmet medical demands. It necessitates novel anticancer medications. AI tools aid in efficient and faster drug discovery by analysing data, modelling processes and optimizing pipeline stages. Aim: The aim of our present study is to evaluate phytoconstituents against novel and newer cancer targets. Methodology: The ligands Daidzein, Resveratrol and Genistein were targeted against the Glutamate dehydrogenase (PDB ID 1b26) and Glutaminase (PDB ID 4bqm). Docking simulations were done using BIOVIA discovery studio and AUTODOCK VINA tool version 1.5.6. All the amino acid residues of the protein sequences and hydrogen bonding interactions were analysed. The phytochemicals after the docking process were screened furthur for the insilico ADME analysis and drug like prediction using the swissADME ONLINE tool. The drug-likeness properties were screened based on miLogP (molinspiration Log P) values and TSPA (topological polar surface area). Result: Best docking simulations observed with Glutamate dehydrogenase to Genistein (-9.3kcal/mol), Daidzein (-8.4kcal/mol) followed by Resveratrol (-8.2kcal/mol), similarly when targeted against Glutaminase the best dock score was found to be in Genistein (-7.4kcal/mol), Daidzein (-7.2kcal/mol) followed by Resveratrol (-6.7kcal/mol). Selected phytoconstituents obey the ADME limitations and drug likeness Log P values. Conclusion: This study examines and found the selected phytoconstituents Daidzein, Genistein, and Resveratrol effective in binding aspects, on unique cancer targets. More experimental evidence needed to substantiate the potency of these ligands to the targets.
Keywords: Phytoconstituents; glutaminase; glutamate dehydrogenase; Docking, Lymphoid leukaemia.
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Research & Reviews: A Journal of Pharmaceutical Science
| Volume | |
| Received | July 23, 2024 |
| Accepted | August 31, 2024 |
| Published | September 7, 2024 |