Molecular docking of histidinol dehydrogenase from Geotrichum candidum with selected phytochemicals of Turmeric

Abstract

In structural molecular biology and computer-assisted drug creation, molecular docking is a crucial tool. Predicting the prevailing binding mode(s) of a ligand with
a protein having a known three-dimensional structure is the aim of ligand—protein docking. Successful docking systems employ a scoring mechanism that
accurately rates candidate dockings and efficiently explores high-dimensional spaces. Materials and methods:Molecular docking was carried out using Hex Protein
Docking server (ver 8.0.0) with default settings. The number of hydrogen bonds and E score were recorded. To visualize, analyze and annotate the interacting
residues, a PyMol program was used. Result:The inhibitory action of curcumin and quercetin against geotrichum species is evident. Citral holds tremendous
promise for pharmaceutical applications in the treatment of Geotrichum infections, and research can be conducted with regard to its low cost and minimal risk to
humans.Conclusion: From our study we found that the phytochemicals turmeric, curcumin and quercetin shows inhibitory activity against geotrichum species .