COMPUTATIONAL APPROACH IN THE TREATMENT OF AORTA MEDIAL AMYLOIDOSIS (AMA) BY IN SILICO ANALYSIS AND DOCKING STUDIES OF LACTADHERIN
P. Sesha Charan* and P. Sri Satya Sindhu
ABSTRACT
Lactadherin is a protein that is produced in our body helps in apoptosis of cells and also protection against disease
causing microorganisms. Due to unknown reasons it forms amyloid mainly in persons aged above 55. This leads
to a disease called Aorta Medial Amyloidosis. The characteristics of disease include artery stiffening. There is no
cure for this disease and the treatment includes chemotherapy. Thus in quest of new drugs and treatment methods,
through computational approaches, we aimed to exploit the traditional knowledge of India, the Ayurveda which is
treatment using herbal extracts. Literature search revealed that lactadherin is transformed into medin, the amyloid.
Further investigation revealed that there is no experimental structure available for the protein in PDB database. So
through homology modelling, the 3D structure of the protein was predicted, model validated and used in docking
studies with market drugs and also herbal compounds to predict the best drug that has good interaction with the
protein based on their binding energy. The primary, secondary structure analysis, functional analysis of the protein
was also carried out. It was found that the protein is alkaline in nature and is extracellular. Our results clearly
showed that the herbal compounds have greater negative binding energies than the chemical drugs. Hops extract
from Humulus lupulus have the maximum negative binding energy and thus has good interaction with lactadherin.
This can be subjected to further validation using in vitro studies.
Keywords: Molecular docking, Aorta Medial Amyloidosis, Lactadherin, Medin, Homology modelling, Ayurveda, Chemotherapy.
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