Please use this identifier to cite or link to this item: http://223.31.159.10:8080/jspui/handle/123456789/1518
Title: Identification of novel inhibitors against Med15a KIX domain of Candida glabrata
Authors: Waseem, Mohd
Das, Shubhashis
Mondal, Debarati
Jain, Monika
Thakur, Jitendra K.
Subbarao, Naidu
Keywords: Chebulinic acid
Med15a KIX domain
Molecular dynamic simulation
Candida glabrata
Issue Date: 2023
Publisher: Elsevier B.V.
Citation: International Journal of Biological Macromolecules, 253: 126720
Abstract: Candida glabrata, the second most common cause of invasive fungal infections, exhibits multi-drug resistance to commonly used antifungal drugs. To counter this resistance, there is a critical need for novel antifungals. This study identifies small molecule inhibitors that target a three-helix bundle KIX domain in the Med15a Mediator subunit of Candida glabrata (CgMed15a KIX). This domain plays a crucial role by interacting with the Pleiotropic Drug Resistance transcription factor Pdr1, a key regulator of the multidrug resistance pathway in Candida glabrata. We performed high throughput computational screening of large chemical datasets against the binding sites of the CgMed15a KIX domain to identify novel inhibitors. We selected six potential candidates with high affinity and confirmed their binding with the CgMed15a KIX domain. A phytochemical compound, Chebulinic acid binds to the CgMed15a KIX domain with a KD value of 0.339 μM and shows significant inhibitory effects on the growth of Candida glabrata. Molecular dynamics simulation studies further revealed the structural stability of the CgMed15a KIX-Chebulinic acid complex. Thus, in conclusion, this study highlights Chebulinic acid as a novel potential antifungal compound against Candida glabrata.
Description: Accepted date: 3 September 2023
URI: https://www.sciencedirect.com/science/article/pii/S0141813023036176?via%3Dihub
http://223.31.159.10:8080/jspui/handle/123456789/1518
ISSN: 0141-8130
1879-0003
Appears in Collections:Institutional Publications

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