Identification of natural lead compounds for leaf rust of Wheat: a molecular docking and simulation study
- PDF / 2,334,753 Bytes
- 13 Pages / 595.276 x 790.866 pts Page_size
- 65 Downloads / 222 Views
ORIGINAL ARTICLE
Identification of natural lead compounds for leaf rust of Wheat: a molecular docking and simulation study Karan Singh Sidhu1 · Sukhwinder Kaur Bhangu1 · Rajesh Kumar Pathak1 · Inderjit Singh Yadav1 · Parveen Chhuneja1 Received: 21 May 2020 / Revised: 30 July 2020 / Accepted: 17 September 2020 © Springer Nature Singapore Pte Ltd. 2020
Abstract Leaf rust of wheat, incited by fungus Puccinia triticina is an economically important disease. It is currently highly destructive leading to significant yield losses. Many disease resistant wheat varieties have been developed but unable to maintain resistance over a long time due to rapidly evolving effector proteins by the pathogen, which escapes interaction with plant R-genes over time. Synthetic fungicides are available for control of the disease but they are biohazardous and eco-unfriendly. Mitogen Activated Protein Kinases (MAPKs) have been found in all organisms, including fungi, and are involved in the transmission of a variety of extracellular signals to manage growth and differentiation processes. The present study aimed to identify natural fungicide like molecules that can inhibit MAPKs machinery involved in growth, mating, and virulence of pathogen through molecular docking and dynamics simulation study. A high-quality structural model of MAPK1 protein was predicted and used to dock 110 natural compounds. Two compounds viz. Cynaroside and Prodelphinidin showed a more binding affinity with MAPK1. Therefore, the docked complex structure of these two compounds and MAPK1 was further subjected to molecular dynamics simulation to evaluate its stability and binding nature during protein–ligand interaction. Based on the result analysis, it was predicted that they have efficient and stable binding nature, and better cell permeability properties. It may be used as a natural fungicide against leaf rust and other fungal diseases, only after further validation in lab and field conditions. Keywords Wheat · Puccinia · Leaf rust · MAPK1 · Natural fungicide
Introduction Karan Singh Sidhu and Sukhwinder Kaur Bhangu contributed equally. Electronic supplementary material The online version of this article (https://doi.org/10.1007/s42485-020-00048-5) contains supplementary material, which is available to authorized users. * Rajesh Kumar Pathak [email protected]; [email protected] Karan Singh Sidhu [email protected] Sukhwinder Kaur Bhangu [email protected] Inderjit Singh Yadav [email protected] Parveen Chhuneja [email protected] 1
School of Agricultural Biotechnology, Punjab Agricultural University, Ludhiana 141004, India
Wheat (Triticum aestivum L.) is one of the major crops in the world because it offers 20% of the total protein and energy in the human diet (Kumar et al. 2019) thus playing a key role in worldwide food and nutritional security. The world’s population is estimated to reach 9.6 billion by 2050. Therefore, the demand for wheat is expected to increase in the future. (https ://www.theguardian.com/global-development-profe
Data Loading...
