In-Silico Investigation of Phytochemicals as Antiageing Agents against Matrix Metalloproteinases using Molecular Docking Approach

By : Aparna Patil Kose, Shilpa N Potdar, Rupal A Mishra, Priyankal D Sharma

Page No: 421-428

Abstract
Photoageing is caused by the excitation of matrix metalloproteinases (MMPs) in the skin, which is caused by UV light causing a disruption in the balance between MMPs and inhibitors in our bodies, resulting in collagen degradation and, as a result, wrinkles development. Antioxidant phytochemicals are being researched to minimise the oxidation processes caused by photoageing. Molecular docking was used to choose the optimal phytochemical with the highest binding affinity for MMPs. The study was carried out on 100 plants effective against wrinkles out of which 30 common phytochemicals were selected showing antioxidant properties. These selected phytochemicals were further targeted against nine types of MMPs responsible for wrinkle formation using molecular docking approach. Further, protein optimization was carried out in GROMACS software to enable successful docking. The docking analysis was performed using PyRx tool and the docked structures were visualized using Discovery Studio 4.1 Visualizer. It was observed on the basis of docking score that beta carotene, rutin and luteolin phytochemicals showed highest binding affinity with the target protein (9 types of MMP). The differences in binding affinities among the proteins were discovered in this docking research various protein-ligand complexes which confirms the potential target for ageing in order to stop wrinkle development.

Author :
Aparna H Patil Kose : Lecturer, Department of Bioinformatics, Guru Nanak Khalsa College of Arts, Science and Commerce (Autonomous), GNIRD, Mumbai, India.
Shilpa N Potdar, Rupal A Mishra and Priyankal D Sharma
Student, Department of Bioinformatics, Guru Nanak Khalsa College of Arts, Science and Commerce (Autonomous), GNIRD, Mumbai, India.
 

DOI: https://doi.org/10.32381/JPSR.2022.38.01.45