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The Treatment of Alzheimer’s Disease through Molecular Docking Studies using Phyltetralin against Kallikrein_6: A Bioinformatic Approach

Sarita Negi

Published 2021 in International Journal for Research in Applied Science and Engineering Technology

ABSTRACT

Alzheimer's disease (AD) is a neurodegenerative disease that generally begins leisurely and gets worse with time. Alzheimer’s disease (AD) dementia is the specific beginning of age-related declination of cognitive abilities and function, which eventually leads to death. Alzheimer’s disease (AD) is one of the neurodeteriorating disorders which is one of the mostcritical complications that our current health care system faces. The phenomenon of molecular docking has progressively become a strong tool in the field of pharmaceutical research including drug discovery. The aim of the presentin silico study was to inhibit the expression of KLK-6 (kallikrein-6) which is a target or receptor protein by its interaction with three distinct secondary metabolites for treating Alzheimer's disease (AD) through molecular docking. Methods: The in-silico study was based on molecular docking. Docking was executed amidst ligands- Quercetin (CID: 5280343), Ricinoleic Acid (CID: 643684), Phyltetralin (CID: 11223782), and the target or receptor protein Kallikrein-6 (PDB ID: 1LO6). The protein and the ligands were downloaded in the required format. Through PyRx, the ligands were virtually screened after importing them in the PyRx window. The results of PyRx and SwissADME were analyzed and the best ligand was finalized. Among the three, Phyltetralin was the best ligand contrary to KLK-6 having minimum binding energy and it was following Lipinski’s five rules along with 0 violations. Results: The final docking was carried out between Phyltetralin and KLK-6 through AutoDock Vina. The outcome showed 9 poses with distinct binding energy, RSMD LB (root mean square deviation lower bound) and RSMD UB (root mean square deviation upper bound). With the help of PyMOL which is an open-access tool for molecular visualization, the interaction amidst Phyltetralin and KLK-6 can be visualized. Conclusion: Based on this in silico study it can be concluded that KLK-6 (kallikrein-6) which is responsible for causing AD can be inhibited by ligand Phyltetralin and for the treatment of AD, phyltetralin might act as a potential drug. Thus, in future studies, Phyltetralin from natural sources can prevent Alzheimer's disease and can be proved as a promising and efficient drug for treating Alzheimer's disease.

PUBLICATION RECORD

  • Publication year

    2021

  • Venue

    International Journal for Research in Applied Science and Engineering Technology

  • Publication date

    2021-06-30

  • Fields of study

    Chemistry, Medicine, Computer Science

  • Identifiers
    DOI 10.22214/ijraset.2021.35931
  • External record

    Open on Semantic Scholar

  • Source metadata

    Semantic Scholar

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