Prioritization of Drugs for Fungal Keratitis Eye Infections: An In-Silico Analysis

Abstract

The fungal keratitis (FK) infections that cause cornea inflammations are more virulent than other bacterial keratitis infections and remain one of the most ethereal and challenging infections for ophthalmologists to diagnose and treat. Thus, the urgency in understanding the current perspectives of antifungal agents and their interactions with novel therapeutic targets and the identification of novel anti-fungal agents are at the frontline of studies in the pharmaceutical industry. In this study, DNA dependent RNA polymerase was modelled and virtually screened against eight antifungal agents, and it was found that Itraconazole (−22.0427 kJ/mol), Ketoconazole (−20.2194 kJ/mol), and Voriconazole (−12.6388 kJ/mol) exhibited better binding interactions. further, the structural and electronic properties of Itraconazole calculated through density functional theory studies revealed the sites of chemical reactivity that are vital in the compounds for possible interactions with RNA polymerase (RNAP). Hence, this study explores the binding efficacies of various anti-fungal agents through docking studies and their chemical entities, which might pave a significant path for the design of novel anti-fungal agents against hyalohyphomycetes causing keratitis.

Keywords

• fungal keratitis
• hyalohyphomycetes
• <i>Aspergillus flavus</i>
• <i>Aspergillus fumigatus</i>
• docking
• density functional theory (DFT)