Record Details

Computational studies on the structural variations of MAO-A and MAO-B inhibitors - An in silico docking approach

NOPR - NISCAIR Online Periodicals Repository

View Archive Info
 
 
Field Value
 
Title Computational studies on the structural variations of MAO-A and MAO-B inhibitors - An in silico docking approach
 
Creator Nambiar, Megha P
Jayadevan, Sarayu
Babu, BK
Biju, AR
 
Subject Binding energy
Drug-likeness
Monoamine oxidase
Neurotransmitters
Optimization
 
Description 276-295
The neurological disorder is a concerning problem in the present social scenario. The malfunction of the monoamine
oxidase (MAO) enzyme is the responsible factor behind this disorder because this enzyme regulates the metabolism of
monoamine neurotransmitters. This work aimed to design and propose the best MAO inhibitors through extensive
computational analysis so that the favourable drug-like molecules could be identified for future synthesis. The drugs
selected in this study were three MAO-A inhibitors namely Moclobemide, Tolxatone and Brofaromine and two MAO-B
inhibitors namely Selegiline and Rasagiline. By substituting hydrophilic and hydrophobic groups at the specified positions,
structural variations were designed for each drug. The designed variations and their parent drugs were optimized (basis set is
B3LYP/6-311G(d, p)) and the optimized structures were docked to the target using PyRx software. The binding energy of
each variation was compared to that of parent drug. The drug-likeness, physicochemical properties (solubility, polarity,
flexibility, gastrointestinal absorption, saturation etc.) and toxicity of the lower binding energy variations were analysed
using the swissADME, Osiris property explorer and ProTox-II servers. The interacting residues of the enzymes were
obtained from the LigPlot+ program. The safe and low binding energy variations with favourable drug properties are
suggested for further drug research.
 
Date 2022-03-25T11:46:47Z
2022-03-25T11:46:47Z
2022-03
 
Type Article
 
Identifier 0975-0959 (Online); 0301-1208 (Print)
http://nopr.niscair.res.in/handle/123456789/59387
 
Language en
 
Publisher NIScPR-CSIR, India
 
Source IJBB Vol.59(3) [March 2022]