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ISSN (Online): 1875-5607

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Review Article

The Application of MD Simulation to Lead Identification, Vaccine Design, and Structural Studies in Combat against Leishmaniasis - A Review

Author(s): Saravanan Vijayakumar, Lukkani Laxman Kumar, Subhomoi Borkotoky and Ayaluru Murali*

Volume 24, Issue 11, 2024

Published on: 25 September, 2023

Page: [1089 - 1111] Pages: 23

DOI: 10.2174/1389557523666230901105231

Price: $65

Abstract

Drug discovery, vaccine design, and protein interaction studies are rapidly moving toward the routine use of molecular dynamics simulations (MDS) and related methods. As a result of MDS, it is possible to gain insights into the dynamics and function of identified drug targets, antibody-antigen interactions, potential vaccine candidates, intrinsically disordered proteins, and essential proteins. The MDS appears to be used in all possible ways in combating diseases such as cancer, however, it has not been well documented as to how effectively it is applied to infectious diseases such as Leishmaniasis. As a result, this review aims to survey the application of MDS in combating leishmaniasis. We have systematically collected articles that illustrate the implementation of MDS in drug discovery, vaccine development, and structural studies related to Leishmaniasis.

Of all the articles reviewed, we identified that only a limited number of studies focused on the development of vaccines against Leishmaniasis through MDS. Also, the PCA and FEL studies were not carried out in most of the studies. These two were globally accepted utilities to understand the conformational changes and hence it is recommended that this analysis should be taken up in similar approaches in the future.

Keywords: Leishmania spp., molecular modelling, MD simulations, PCA and FEL, leishmaniasis, leishmania vaccine, L. donovani, visceral leishmaniasis, force fields.

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