Computational, structural and functional aspects of hypothetical protein of Aspergillus flavus Pheromone Receptor Pre-A (PRP-A)

Abstract

Pheromone Receptor Pre-A (PRP-A) is a G Protein-coupled receptor (G-PCR protein with seven transmembrane helices) in Aspergillus flavus, a filamentous fungus known for its aflatoxin production, germination and quorum sensing. It causes an aspergillosis in human beings and domestic animals. With an aim to find a better inhibitor against biosynthesis of aflatoxin, the integral protein structure was effectively engineered, designed, screening against various antifungal compound databases. The LibDock protein-ligand interaction of DSv3.5 study suggests that blasticidin S, pipernonaline and piperin, inhibit PRP-A protein with highest binding affinity. The amino acids frequently involved in binding with the ligand blasticidin S of O2 and H33 and H234 at Arg 40 0 and Tyr 394 respectively. Our in silico prediction may lead to establish better therapeutic approaches for the treatment against aspergillosis.

Molecular docking studies of chloroquine and its derivatives against P23pro‐zbd domain of chikungunya virus: Implication in designing of novel therapeutic strategies

“…The successful relationship between the amino acid residues of the analyzed model provides the meaningful definition of the protein structure that illustrates all alpha helixes, 3 10 helixes (ŋ), and beta sheets based on their pattern of hydrogen bond interaction. 25,41,42 3.2 | Ligand-protein interaction study…”

Detoxification assessment of Aflatoxin in Aspergillus flavus under the effect of Calendula officinalis Linn’s methanolic extract

“…The supernatant from the methanol extract was evaporated under a vacuum at 45ºC let to about 90% of the filtrate. Afterward, the sample was lyophilized properly to get dry extracts which were kept in the refrigerator (4ºC) in preserved in vials as the mother extract for further study (Kumar et al 2017c).…”

“…To estimate the antifungal activity of the methanol extract of C. officinalis in CDB employed via diffusion method. The mycelial growth was filtered through Whatman no.1 filter paper (Kumar et al 2017c). The wet weight mycelium measured and dried at 80°C in oven until it reached a constant weight.…”

Molecular docking analysis of Omt-A protein model from Aspergillus flavus with synthetic compounds

“…Disease-causing fungi are widely considered the greatest threat to the global grain industry. A. flavus is a pathogenic fungus, meaning that it causes disease in living things such as humans and animals [ 1 , 2 ]. It is risky because it has the potential to produce aflatoxins, mycotoxins that are highly toxic and carcinogenic.…”