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DC Field | Value | Language |
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dc.contributor.author | Waseem, Mohd | - |
dc.contributor.author | Das, Shubhashis | - |
dc.contributor.author | Mondal, Debarati | - |
dc.contributor.author | Jain, Monika | - |
dc.contributor.author | Thakur, Jitendra K. | - |
dc.contributor.author | Subbarao, Naidu | - |
dc.date.accessioned | 2023-09-12T09:24:54Z | - |
dc.date.available | 2023-09-12T09:24:54Z | - |
dc.date.issued | 2023 | - |
dc.identifier.citation | International Journal of Biological Macromolecules, 253: 126720 | en_US |
dc.identifier.issn | 0141-8130 | - |
dc.identifier.issn | 1879-0003 | - |
dc.identifier.other | https://doi.org/10.1016/j.ijbiomac.2023.126720 | - |
dc.identifier.uri | https://www.sciencedirect.com/science/article/pii/S0141813023036176?via%3Dihub | - |
dc.identifier.uri | http://223.31.159.10:8080/jspui/handle/123456789/1518 | - |
dc.description | Accepted date: 3 September 2023 | en_US |
dc.description.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. | en_US |
dc.description.sponsorship | This study was supported by the funding from the Department of Biotechnology, Government of India through grant number BT/ PR40146/BTIS/137/4/2020. MW and NS acknowledge the support of the School of Computational and Integrative Sciences, Jawaharlal Nehru University, for providing all the necessary facilities for carrying out the research work. MW is supported by the Indian Council of Medical Research (ICMR) as Senior Research Fellowship (ISRM/11(08)/2019). SD is supported by the Department of Biotechnology (DBT), India as a Senior Research Fellowship. DM is supported by the DBT Junior Research Fellowship (DBT-JRF) program, Department of Biotechnology, Government of India. MW, SD, DM, MJ, and JKT acknowledge support from the National Institute of Plant Genome Research and the International Centre for Genetic Engineering and Biotechnology. | en_US |
dc.language.iso | en_US | en_US |
dc.publisher | Elsevier B.V. | en_US |
dc.subject | Chebulinic acid | en_US |
dc.subject | Med15a KIX domain | en_US |
dc.subject | Molecular dynamic simulation | en_US |
dc.subject | Candida glabrata | en_US |
dc.title | Identification of novel inhibitors against Med15a KIX domain of Candida glabrata | en_US |
dc.type | Article | en_US |
Appears in Collections: | Institutional Publications |
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Thakur JK_2023_3.pdf Restricted Access | 11.44 MB | Adobe PDF | View/Open Request a copy |
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