A comparative modeling and molecular docking study on Mycobacterium tuberculosis targets involved in peptidoglycan biosynthesis

An alarming rise of multidrug-resistant Mycobacterium tuberculosis strains and the continuous high global morbidity of tuberculosis have reinvigorated the need to identify novel targets to combat the disease. The enzymes that catalyze the biosynthesis of peptidoglycan in M. tuberculosis are essential and noteworthy therapeutic targets. In this study, the biochemical function and homology modeling of MurI, MurG, MraY, DapE, DapA, Alr, and Ddl enzymes of the CDC1551 M. tuberculosis strain involved in the biosynthesis of peptidoglycan cell wall are reported. Generation of the 3D structures was achieved with Modeller 9.13. To assess the structural quality of the obtained homology modeled targets, the models were validated using PROCHECK, PDBsum, QMEAN, and ERRAT scores. Molecular dynamics simulations were performed to calculate root mean square deviation (RMSD) and radius of gyration (Rg) of MurI and MurG target proteins and their corresponding templates. For further model validation, RMSD and Rg for selected targets/templates were investigated to compare the close proximity of their dynamic behavior in terms of protein stability and average distances. To identify the potential binding mode required for molecular docking, binding site information of all modeled targets was obtained using two prediction algorithms. A docking study was performed for MurI to determine the potential mode of interaction between the inhibitor and the active site residues. This study presents the first accounts of the 3D structural information for the selected M. tuberculosis targets involved in peptidoglycan biosynthesis.     

A review on biological interactions and management of the cotton bollworm,Helicoverpa armigera (Lepidoptera: Noctuidae)

Helicoverpa armigera Hübner (Lepidoptera: Noctuidae) is one of the most damaging insect pests globally, causing estimated global economic losses of over 3 billion US dollars annually. Crops most affected include cotton, tomato, soybean, grain crops such as corn and sorghum, chickpea and other pulses. Adults of this species possess strong migratory abilities (>2000 km), high fecundity and rapid reproductive rates; completing 4–6 generations per year in most cropping regions. Furthermore, the larvae are polyphagous, with a wide and diverse host range and possess the ability to enter diapause in order to survive adverse climatic conditions. At present, it is distributed across most of Oceania, Asia, Africa and southern Europe and has recently spread to South America. Various control measures have been trialled or proposed for the treatment of this pest, including synthetic insecticides, phytopesticides, microbial pesticides, macro-biocontrol agents (both parasitoids and predators) and the development of genetically modified crops (e.g. Bt cotton). Successful control necessitates the use of an integrated pest management (IPM) approach, wherein biological, chemical and physical control measures are combined for the greatest control efficacy.